Information card for entry 7225969

Structure parameters

• Formula: C31 H40 N2 O3 S2
• Calculated formula: C31 H40 N2 O3 S2
• SMILES: s1c(C)c(c2[nH]c(nc2c2c(sc(c2)C)C)c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)cc1C.O=C(O)C
• Title of publication: Bisthienylethenes containing imidazole bridge unit and their Ir(III) complexes: influences of substituent groups on photochromism and luminescence
• Authors of publication: Cao, Deng-Ke; Gao, Tao-Bao; Gong, Dan-Ping; Ward, Michael D.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.1823 ± 0.0006 Å
• b: 26.5152 ± 0.0014 Å
• c: 11.5015 ± 0.0006 Å
• α: 90°
• β: 114.459 ± 0.001°
• γ: 90°
• Cell volume: 3104.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.2039
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No