Information card for entry 1519730

Structure parameters

• Formula: C17 H12 N2 O4 S5
• Calculated formula: C17 H12 N2 O4 S5
• SMILES: S=C1SC(SCc2cccc(N(=O)=O)c2)=C(S1)SCc1cccc(N(=O)=O)c1
• Title of publication: C17H12N2O4S5
• Authors of publication: Skabara, Peter J.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 1004
• a: 24.1967 ± 0.0016 Å
• b: 10.5977 ± 0.0007 Å
• c: 7.5551 ± 0.0004 Å
• α: 90°
• β: 95.146 ± 0.003°
• γ: 90°
• Cell volume: 1929.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No