Information card for entry 7234180

Structure parameters

• Formula: C49 H63 N5 O4 S Si
• Calculated formula: C49 H63 N5 O4 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: 12.5072 ± 0.0017 Å
• b: 13.89 ± 0.002 Å
• c: 15.223 ± 0.002 Å
• α: 87.986 ± 0.007°
• β: 75.655 ± 0.005°
• γ: 71.874 ± 0.005°
• Cell volume: 2432.5 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No