Information card for entry 4029948

Structure parameters

• Formula: C25 H19 N O S2
• Calculated formula: C25 H19 N O S2
• SMILES: S1C(C(=O)c2c1cccc2)=C1C(Sc2c1cccc2)=Nc1c(cc(cc1C)C)C
• Title of publication: Synthesis and photophysics of thioindigo diimines and related compounds.
• Authors of publication: Boice, Geneviève; Patrick, Brian O.; McDonald, Robert; Bohne, Cornelia; Hicks, Robin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 9196 - 9205
• a: 13.1978 ± 0.0016 Å
• b: 22.799 ± 0.003 Å
• c: 6.8177 ± 0.0008 Å
• α: 90°
• β: 98.9986 ± 0.0016°
• γ: 90°
• Cell volume: 2026.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No