Information card for entry 7234181

Structure parameters

• Formula: C46 H57 N5 O3 S Si
• Calculated formula: C46 H57 N5 O3 S Si
• Title of publication: The important role of the location of the alkoxy group on the thiophene ring in designing efficient organic nonlinear optical materials based on double-donor chromophores
• Authors of publication: Yuhui Yang; Jialei Liu; Maolin Zhang; Fenggang Liu; Haoran Wang; Shuhui Bo; Zhen Zhen; Ling Qiu; Xinhou Liu
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 3913 - 3921
• a: 6.2311 ± 0.0013 Å
• b: 27.413 ± 0.006 Å
• c: 26.198 ± 0.006 Å
• α: 90°
• β: 94.09 ± 0.004°
• γ: 90°
• Cell volume: 4463.6 ± 1.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• 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: 0.0792
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No