Information card for entry 4000380

Structure parameters

• Formula: C7 H6 N3 S4
• Calculated formula: C7 H6 N3 S4
• SMILES: CN1C2=NSSC2=C(C2=C1[N]SS2)C
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 3.9919 ± 0.0007 Å
• b: 17.836 ± 0.003 Å
• c: 13.888 ± 0.002 Å
• α: 90°
• β: 95.901 ± 0.007°
• γ: 90°
• Cell volume: 983.5 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1181
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No