Information card for entry 7213360

Structure parameters

• Chemical name: Tetra-(4-chlorophenyl)ethene p-xylene inclusion compound (3.pXy)
• Formula: C34 H26 Cl4
• Calculated formula: C34 H26 Cl4
• SMILES: Clc1ccc(C(=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.c1(ccc(cc1)C)C
• Title of publication: Chiral inclusion crystallization of achiral tetrakis( p-halophenyl)ethylenes with achiral guest compounds
• Authors of publication: Tanaka, Koichi; Fujimoto, Daisuke; Altreuther, A.; Oeser, Thomas; Irngartinger, Hermann; Toda, Fumio
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 2115
• a: 8.635 ± 0.002 Å
• b: 14.707 ± 0.004 Å
• c: 22.891 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2907 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No