Information card for entry 1520265

Structure parameters

• Formula: C22 H12 S3
• Calculated formula: C22 H12 S3
• SMILES: c12c(c3c(Cc4ccccc34)s2)sc2c1sc1c2c2c(C1)cccc2
• Title of publication: C22H12S3
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 407
• a: 15.8475 ± 0.0014 Å
• b: 15.8514 ± 0.0014 Å
• c: 6.9724 ± 0.0004 Å
• α: 90°
• β: 98.498 ± 0.006°
• γ: 90°
• Cell volume: 1732.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.1583
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2576
• Weighted residual factors for all reflections included in the refinement: 0.2819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No