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Graph sets

Figure 8.31 The composition of the graph set descriptor with illustrative examples. Figure 8.31 The composition of the graph set descriptor with illustrative examples.
Figure 8.32 Graph set assignments for the binary level of a-glycine. (Copyright Wiley-VCH Verlag GmbH Co. KGaA. Reproduced by permission). Figure 8.32 Graph set assignments for the binary level of a-glycine. (Copyright Wiley-VCH Verlag GmbH Co. KGaA. Reproduced by permission).
Figure 8.33 The first-level graph set for this ring is DD. The descriptor R2 (8) is a second-level graph set. Figure 8.33 The first-level graph set for this ring is DD. The descriptor R2 (8) is a second-level graph set.
O/tT)o-substituted primary nitroanilines usually form two-centre intermolecular hydrogen bonds rather then three-centre, with graph set Rj (6) (8.21). [Pg.513]

Co-crystals of A and C with carboxylic acids give patterns with RJ (8) or R2 (9) graph sets (8.26). [Pg.514]

Cyclic alternant —C(O)—NH— groups complex with A and C with preferred graph set R2 (9)... [Pg.514]

Water motifs have been classified systematically using a system of nomenclature somewhat analogous to graph set analysis (Section 8.3.1).43 in this scheme water structures are discussed in terms of particular classes, listed below. [Pg.531]

CSD with greater than 12 occurrences, ranked in decreasing order of probability of occurrence and (b) percentage probability of formation of ring motifs 1-37 (Pm = number of motifs observed / number that could have possibly occurred) along with their graph set descriptors (reproduced with permission from The Royal Society of Chemistry). [Pg.540]

Suggest solid-state structures that might correspond to the following graph sets and molecules ... [Pg.565]

Some examples of graph-set descriptors of hydrogen-bonded structural motifs. [Pg.743]

Patterns of hydrogen bonding found in three polymorphic forms of 5,5-diethylbarbituric acid. The graph-set descriptors are (a)... [Pg.744]

The 1 1 cocrystal of 2-amino-5-nitrothiazole with 4-aminobenzoic acid comprises two constituent molecules associated by a hydrogen-bonded graph set dimer through the carboxylic group across the N/N site of the thiazole [0-H...N, 2.614(3)A N-H...O, 2.991(3)A] [144], 2-Bromo-5-nitrothiazole [145], tetrakis (mefa-acetato)bis[2-(2-thionyl)-amino-5-nitrothiazole]-dirhodium-II-dihydrate [146], and /V-(4-melhoxyben/yl (-/WS-nilro-1,3-thia/ol-2-yl) urea [147] have been studied by X-ray analysis. [Pg.173]

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See also in sourсe #XX -- [ Pg.55 , Pg.56 , Pg.57 , Pg.58 , Pg.59 , Pg.60 , Pg.61 , Pg.62 ]



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Binary Graph set

Graph set analysis

Graph set descriptor

Graph set nomenclature

Graph set theory

Graph sets: motifs

Graph-set encoding of hydrogen-bonding pattern

Hydrogen bonds graph sets

Unitary graph set

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