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  • 1
    Electronic Resource
    Electronic Resource
    Combined x-ray crystallographic, single-crystal EPR, and theoretical study of metal-centered radicals of the type [.eta.5C5R5Cr(CO)2L] (R = H, Me; L = CO, tertiary phosphine) (1991)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 113 (1991), S. 542-551 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00002a023
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The conformation of 6-thio-β-d-fructopyranose in the crystalline state
    Amsterdam : Elsevier
    Carbohydrate Research 193 (1989), S. 1-8 
    Details
    ISSN: 0008-6215
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://linkinghub.elsevier.com/retrieve/pii/0008-6215(89)85102-X
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Structure of 1,3-bis(1-pyrazinio)propane dibromide (1989)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 45 (1989), S. 112-114 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270188010029
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  • 4
    Electronic Resource
    Electronic Resource
    Sextets in P1: The probabilistic theory of the six-phase structure invariant φ = φh + φk + φl + φm + φn + φp (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 697-701 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure P1 is fixed and that the 31 non-negative numbers R1, R2, . . ., R6; R12, R13, . . ., R56; R123, R124, . . ., R156 are also specified. The random variables (vectors) h, k, 1, m, n, p are assumed to be uniformly and independently distributed in the regions of reciprocal space defined by and |Eh| = R1, |Ek| = R2, . . . , |Ep| = R6; (1) |Eh + k| = R12, |Eh + l| = R13, . . . , |En + p| = R56; (2) |Eh + k + l| = R123, |Eh + k + m| = R124, . . . , |Eh + n + p| = R156; (3) and h + k + l + m + n + p = 0. (4) Then the structure invariant φ = φh + φk + φl + φm + φn + φp, as a function of the primitive random variables h, k, l, m, n, p, is itself a random variable, and its conditional probability distribution, given (1), (2) and (3), is derived from the main result of the previous paper [equation (3.1); Fortier & Hauptman (1977). Acta Cryst. A33, 694-696.] and compared with the distribution when only (1) is given. The distribution leads to estimates for cos φ in terms of the 31 magnitudes (1), (2) and (3).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S056773947700179X
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Quintets in P\overline{1}: probabilistic theory of the five-phase structure invariant in the space group P\overline{1} (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 829-833 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure in P{\bar 1} is fixed and that the 15 non-negative numbers R1, R2, R3, R4, R5; R12, R13, R14, R15, R23, R24, R25, R34, R35, R45 are also specified. The random vector (h, k, l, m, n) is assumed to be uniformly distributed over the subset of the fivefold Cartesian product W × W × W × W × W of reciprocal space W defined by |Eh| = R1, |Ek| = R2, |El| = R3, |Em| = R4, |En| = R5; (1) |Eh + k| = R12, |Eh + l| = R13, |Eh + m| = R14, |Eh + n| = R15, |Ek + l| = R23 |Ek + m| = R24, |Ek + n| = R25, |El + m| = R34, |El + m| = R35, |Em + n| = R45; (2) and h + k + l + m + n = 0. (3) Then the structure invariant (φ = φh + φk + φl + φm + φn, (4) as a function of the primitive random variables h, k, l, m, n, is itself a random variable, and its conditional probability distribution, given (1) and (2), is derived. The distribution yields reliable estimates for large numbers of quintets φ in terms of the 15 magnitudes (1) and (2).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739477002009
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Quintets: a joint probability distribution of fifteen structure factors (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 572-575 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure in P1 is fixed and that the random variables (vectors) h, k, l, m, n are uniformly and independently distributed over the subset of reciprocal space defined by h + k + l + m + n = 0. Then the 15 structure factors Eh, Ek, El, Em, En, Eh + k, Eh + l, Eh + m, Eh + n, Ek + l, Ek + m, Ek + n, El + m, El + n, Em + n as functions of the primitive random variables h, k, l, m, n, are themselves random variables, and their joint probability distribution is found. This distribution plays the central role in the theory and estimation of the five-phase structure invariants φh + φk + φl + φm + φn.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739477001466
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Sextets in P1: The joint probability distribution of thirty-one structure factors (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 694-696 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure in P1 is fixed and that the random variables (vectors) h, k, l, m, n, p are uniformly and independently distributed over the subset of reciprocal space defined by h + k +l + m + n + p = 0. Then the 31 structure factors Eh, Ek, . . . ., Ep; Eh + k, Eh + l, . . ., En + p; Eh + k + l, Eh + k + m, . . ., Eh + n + p, as functions of the primitive random variables h, k, l, m, n, p, are themselves random variables, and their joint probability distribution is found. This distribution plays the central role in the theory and estimation of the six-phase structure invariant φh + φk + φl + φm + φn + φp
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739477001788
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    Paper (German National Licenses)
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  • 8
    Electronic Resource
    Electronic Resource
    Quintets: the probabilistic theory of the structure invariant φh + φk + φl + φm + φn (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 575-580 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: It is assumed that a crystal structure in P1 is fixed and that the 15 non-negative numbers R1, R2, R3, R4, R5; R12, R13, R14, R15, R23, R24, R25, R34, R35, R45 are also specified. The random variables (vectors) h, k, l, m, n are assumed to be uniformly and independently distributed in the regions of reciprocal space defined by |Eh| = R1, |Ek| = R2, |El| = R3, |Em| = R4, |En| = R5; (1) |Eh + k| = R12, |Eh + l| = R13, |Eh + m| = R14, |Eh + n| = R15, |Ek + l| = R23, |Ek + m| = R24, |Ek + n| = R25, |El + m| = R34, |El + n| = R35, |Em + n| = R45: (2) and h + k + l + m + n = 0. (3) Then the structure invariant φ = φh + φk + φl + φm + φn, as a function of the primitive random variables h, k, l, m, n, is itself a random variable, and its conditional probability distribution, given (1) and (2), is derived. The distribution leads to estimates for cos φ in terms of the 15 magnitudes (1) and (2).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739477001478
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  • 9
    Electronic Resource
    Electronic Resource
    Stereochemical and conformational classification of the hexopyranose sugars using numerical clustering methods (1993)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 49 (1993), S. 1021-1031 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768193008353
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  • 10
    Electronic Resource
    Electronic Resource
    Conformational analysis from crystallographic data using conceptual clustering (1996)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 52 (1996), S. 535-549 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The rapid growth of crystallographic databases has created a demand for novel and efficient techniques for the analysis of molecular conformations, in order to derive new concepts and rules and to generate useful classifications of the available data. This paper presents a conceptual clustering approach, termed IMEM (image memory), which discovers the conformational diversity present in a dataset of crystal structures. In contrast to numerical clustering methods, IMEM views a molecular structure as comprising qualitative relationships among its parts, i.e. the structure is viewed as a molecular scene. In addition, IMEM does not require the user to have any a priori knowledge of an expected number of conformational classes within a given dataset. The IMEM approach is applied to several datasets derived from the Cambridge Structural Database and, in all cases, chemically correct and sensible conformational classifications were discovered. This is confirmed by a rigorous comparison of IMEM results with published conformational data obtained by energy-minimization and numerical clustering methods. Conformational analysis tools have an important part to play in the conversion of raw molecular databases to knowledge bases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S010876819501696X
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