Information card for entry 1514948

Structure parameters

• Formula: C44 H40 N4 Si
• Calculated formula: C44 H40 N4 Si
• SMILES: [Si]1(C)(C(=C(c2ccccc2)C(=C1c1ccc(cc1)C=C(C#N)C#N)c1ccccc1)c1ccc(cc1)C=C(C#N)C#N)C.C(CCC)CC
• 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: 30.7917 ± 0.0004 Å
• b: 10.2374 ± 0.0001 Å
• c: 11.7082 ± 0.0002 Å
• α: 90°
• β: 90.481 ± 0.001°
• γ: 90°
• Cell volume: 3690.61 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No