Information card for entry 1519519

Structure parameters

• Formula: C6 H4 O2 S3
• Calculated formula: C6 H4 O2 S3
• SMILES: O=C1C2=C(C(=O)S1)SCCS2
• Title of publication: C6H4O2S3
• Authors of publication: Skabara, Peter J.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 1002
• a: 5.2947 ± 0.0002 Å
• b: 9.153 ± 0.0004 Å
• c: 16.0782 ± 0.0007 Å
• α: 90°
• β: 99.48 ± 0.03°
• γ: 90°
• Cell volume: 768.55 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No