Information card for entry 4000461

Structure parameters

• Formula: C5 H4 N S
• Calculated formula: C5 H4 N S
• SMILES: n1ccc(cc1)SSc1ccncc1
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 6.52 ± 0.0013 Å
• b: 8.663 ± 0.0017 Å
• c: 17.359 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 980.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No