Information card for entry 7205784

Structure parameters

• Formula: C13 H8 Br N O4 S
• Calculated formula: C13 H8 Br N O4 S
• SMILES: Brc1ccc(cc1)Sc1ccc(N(=O)=O)cc1C(=O)O
• Title of publication: Evaluation of intermolecular interactions in thioxanthone derivatives: substituent effect on crystal diversity
• Authors of publication: Jacob, C.; da Piedade, Fátima M.; Robalo, M. Paula; Duarte, M. Teresa
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2604
• a: 7.049 ± 0.002 Å
• b: 11.888 ± 0.003 Å
• c: 16.218 ± 0.005 Å
• α: 86.15 ± 0.01°
• β: 84.556 ± 0.0014°
• γ: 86.298 ± 0.0011°
• Cell volume: 1347.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1207
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No