Information card for entry 7059354

Structure parameters

• Chemical name: (E)-1-methyl-2,3,4,5-tetraphenyl-1-(2-(pyren-1-yl)vinyl-1H-silole
• Formula: C47 H34 Si
• Calculated formula: C47 H34 Si
• SMILES: [Si]1(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(C)/C=C/c1ccc2ccc3cccc4ccc1c2c34
• Title of publication: Aggregation-tuned dual emission of silole derivatives: synthesis, crystal structure, and photophysical properties
• Authors of publication: Cao, Ruiqi; Ai, Liqing; Yang, Hongxia; Li, Shuhong; Xu, Caihong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 13
• Pages of publication: 5049 - 5055
• a: 10.39 ± 0.003 Å
• b: 11.261 ± 0.003 Å
• c: 16.275 ± 0.004 Å
• α: 97.171 ± 0.002°
• β: 103.23 ± 0.003°
• γ: 111.096 ± 0.003°
• Cell volume: 1683.8 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No