Information card for entry 7205788

Structure parameters

• Formula: C15 H7 N O3 S
• Calculated formula: C15 H7 N O3 S
• SMILES: C#Cc1ccc2c(c1)C(=O)c1c(S2)ccc(N(=O)=O)c1
• 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: 7.2392 ± 0.0011 Å
• b: 7.256 ± 0.002 Å
• c: 12.9183 ± 0.0016 Å
• α: 73.904 ± 0.017°
• β: 77.067 ± 0.011°
• γ: 70.673 ± 0.018°
• Cell volume: 608.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No