Information card for entry 7213361

Structure parameters

• Chemical name: Tetra-(4-bromophenyl)ethene THF inclusion compound (2.THF)
• Formula: C34 H32 Br4 O2
• Calculated formula: C34 H32 Br4 O2
• SMILES: Brc1ccc(C(=C(c2ccc(Br)cc2)c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.O1CCCC1.O1CCCC1
• 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: 9.3337 ± 0.0002 Å
• b: 15.1835 ± 0.0003 Å
• c: 21.9443 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3109.91 ± 0.12 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• 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: 0.093
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No