Crystal data for some<i>o</i>-molecular compounds

Herbstein, F. H.; Kaftory, Menahem; Regev, H.

doi:10.1107/s0021889876011539

Cited by 13 publications

(18 citation statements)

References 8 publications

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“…Herbstein & Snyman (1969) have suggested a way of calculating this contraction, for example, for the values obtained in pyrene--pyromellitic dianhydride (112.9, 113.2°). In the inclusion complex of the title compound with oxylene (Herbstein & Kaftory, 1977) values of 116.2 and 117.7 ° have been obtained.…”

Section: Tetrachlorophthalimidementioning

confidence: 99%

“…This is an exceptional value because in most similar compounds the angle is around 60 ° , e.g. in the inclusion complex with o-xylene (Herbstein & Kaftory, 1977) 53 °, in N-(4-iodophenyl)phthalimide (Rib/tr, Stankovi6, Herak, Halasi & Djuri6, 1974) 56 °, in N-(4-chlorophenyl)-phthalimide (Mornon, 1968) 60 °, and in succinimide (Wong & Watkins, 1973) 71 °.…”

Section: P-tolylmentioning

confidence: 99%

“…Three different polymorphic forms of the host compound have been found during a study of the crystal chemistry and thermal stability of the system (Herbstein & Kaftory, 1977). The crystal structure of the stable polymorph (a phase) is reported here.…”

Section: Introductionmentioning

confidence: 99%

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The crystal structure of the α phase of N-(p-tolyl)tetrachlorophthalimide

Kaftory¹

1978

Acta Crystallogr Sect B

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Crystals of the title compound are orthorhombic, space group Cmca, a = 6.906 (4), b = 25.191 (13), c = 17.020 (9) A, Z = 8. The crystal structure was solved by direct methods and refined to R = 0.030 (goodness of fit 0.99). The molecule occupies the space-group mirror (m) special position. The tetrachlorophthalimide part lies in the mirror plane and is necessarily planar; the p-tolyl part is bisected by this plane and is somewhat bow-shaped, presumably because of packing forces. The short CI... O intermolecular contact of 2.984 A, suggests a charge transfer between the O atom as the donor and the CI atom as the acceptor.

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Section: Tetrachlorophthalimidementioning

confidence: 99%

Section: P-tolylmentioning

confidence: 99%

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The crystal structure of the α phase of N-(p-tolyl)tetrachlorophthalimide

Kaftory¹

1978

Acta Crystallogr Sect B

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“…We employed, as fluorene counterparts, tetracyanoethylene (TCNE in Figure 1), 1,2,4,5 tetracyanobenzene (TCNB) and 7,7,8,8-tetracyanoquinodimethane (TCNQ), all presenting D 2h symmetry. We were aware that the crystal structures of fluorene containing molecular complexes were disordered [4][5][6][7].…”

Section: Introductionmentioning

confidence: 99%

The Interpretation of the Short Range Disorder in the Fluorene-TCNE Crystal Structure

Croce

Arrais

Diana

et al. 2004

IJMS

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Abstract:The interpretation of the short-range static and/or dynamic disorder in a crystal structure from X-ray data is often a rather complex problem. Recently, we synthesized and characterized three co-crystalline complexes between fluorene, showing C 2v symmetry, and three electron withdrawing D 2h compounds, employing FTIR and Raman spectroscopy and single crystal X-ray diffraction techniques. The crystal structures of the complexes of fluorene with the three different electron withdrawing molecules are disordered in the solid state and only approximate structures were obtained by refinement of the single crystal data. Indeed, the fluorene moiety presents a very irregular geometry, showing for example C-C bonds ranging from 1.25Å to 1.75Å. Graphical inspection of the solved crystal structures indicates that the fluorene molecules in these co-crystalline complexes can assume two possible positions, both with 50% population. A two-step procedure to improve the disordered models is described. At first, the two possible ordered structures, with the fluorene molecule in only one of the two populated positions, are "separated" by molecular graphic techniques and then their geometry is fully optimized employing the periodic ab initio "CRYSTAL" code to obtain a chemically sensible model with reasonable distances and angles. The main aim of this communication is to demonstrate that ordered models can be obtained, starting from a disordered crystal structure, focusing our attention on the fluorene-TCNE molecular complex.

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“…Crystal data in Table 1 extend (and correct) preliminary results (Herbstein, Kaftory & Regev, 1976). Intensities of 1671 reflections were measured with a Stoe Weissenberg diffractometer (Mo Ka radiation, graphite monochromator) and reduced to a set of structure factors by standard methods (absorption * Part x: Bernstein, Regev & Herbstein (1977).…”

Section: Methodsmentioning

confidence: 99%

Molecular compounds and complexes. XI. The crystal structure of the π-molecular compound phenanthrene-2,3-dichloro-5,6-dicyano-p-benzoquinone

Herbstein¹,

Kapon²,

Rzonzew³

et al. 1978

Acta Crystallogr Sect B

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We have studied the crystal structure of the n-molecular compound phenanthrene-2,3-dichloro-5,6-dicyanop-benzoquinone (PH-DDQ) to compare the component arrangement in the mixed stacks with that found in benzo [clphenanthrene-DDQ [Bernstein, Regev & Herbstein, Acta Cryst. (1977), B33, 1716-17241. PH-DDQ is orthorhombic, a = 16.101 (2), b = 7.244 (3), c = 15.544 (3) ,/k, space group Pca2~, Z = 4. The structure was solved by direct methods and refined to R = 0.056 using 1632 unique reflections. The structure is of the well known mixed-stack type, with the stack axis along b. The crystal structures of PH-DDQ and BPH-DDQ are quite different in the mutual arrangement of the components. Dimensions of the component molecules do not differ significantly from those obtained in other analyses but appear to be the most accurate currently available. Both component molecules are slightly but significantly non-planar, presumably due to packing effects.

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Crystal data for someo-molecular compounds

Cited by 13 publications

References 8 publications

The crystal structure of the α phase of N-(p-tolyl)tetrachlorophthalimide

The crystal structure of the α phase of N-(p-tolyl)tetrachlorophthalimide

The Interpretation of the Short Range Disorder in the Fluorene-TCNE Crystal Structure

Molecular compounds and complexes. XI. The crystal structure of the π-molecular compound phenanthrene-2,3-dichloro-5,6-dicyano-p-benzoquinone

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