Information card for entry 1514950

Structure parameters

• Formula: C54 H44 N2 Si
• Calculated formula: C54 H44 N2 Si
• SMILES: [Si]1(C(=C(C(=C1c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)(C)C
• Title of publication: Siloles symmetrically substituted on their 2,5-positions with electron-accepting and donating moieties: facile synthesis, aggregation-enhanced emission, solvatochromism, and device application
• Authors of publication: Mei, Ju; Wang, Jian; Sun, Jing Zhi; Zhao, Hui; Yuan, Wangzhang; Deng, Chunmei; Chen, Shuming; Sung, Herman H. Y.; Lu, Ping; Qin, Anjun; Kwok, Hoi Sing; Ma, Yuguang; Williams, Ian D.; Tang, Ben Zhong
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 549
• a: 20.3587 ± 0.0004 Å
• b: 11.0369 ± 0.0003 Å
• c: 18.2729 ± 0.0008 Å
• α: 90°
• β: 93.111 ± 0.002°
• γ: 90°
• Cell volume: 4099.8 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No