Information card for entry 1505753

Structure parameters

• Common name: cis-DPDMSB
• Chemical name: cis,cis-2,5-Diphenyl-1,4-di-p-methylstyrylbenzene
• Formula: C36 H30
• Calculated formula: C36 H30
• SMILES: c1ccccc1c1c(/C=C\c2ccc(C)cc2)cc(c2ccccc2)c(/C=C\c2ccc(C)cc2)c1
• 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: 9.9754 ± 0.0005 Å
• b: 10.8854 ± 0.0009 Å
• c: 25.8049 ± 0.0017 Å
• α: 90°
• β: 98.23 ± 0.004°
• γ: 90°
• Cell volume: 2773.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2105
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No