Information card for entry 1505751

Structure parameters

• Formula: C34 H26
• Calculated formula: C34 H26
• SMILES: c1ccc(cc1)c1cc(/C=C\c2ccccc2)c(cc1/C=C\c1ccccc1)c1ccccc1
• Title of publication: A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.
• Authors of publication: Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 42
• Pages of publication: 20993 - 21000
• a: 5.4867 ± 0.0011 Å
• b: 12.864 ± 0.003 Å
• c: 17.893 ± 0.004 Å
• α: 97.67 ± 0.03°
• β: 90.92 ± 0.03°
• γ: 96 ± 0.03°
• Cell volume: 1244.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2091
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No