Information card for entry 4031828

Structure parameters

• Formula: C38 H30 Br N3 O S2
• Calculated formula: C38 H30 Br N3 O S2
• SMILES: Brc1c2nc(n(c2c(cc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)CCCC)c1sc(cc1)c1sc(cc1)C=O
• Title of publication: Benzimidazole-Branched Isomeric Dyes: Effect of Molecular Constitution on Photophysical, Electrochemical, and Photovoltaic Properties.
• Authors of publication: Bodedla, Govardhana Babu; Justin Thomas, K. R.; Fan, Miao-Syuan; Ho, Kuo-Chuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 640 - 653
• a: 10.0416 ± 0.0005 Å
• b: 12.3341 ± 0.0006 Å
• c: 14.3639 ± 0.0007 Å
• α: 99.687 ± 0.003°
• β: 97.512 ± 0.003°
• γ: 104.946 ± 0.003°
• Cell volume: 1665.77 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2493
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No