Information card for entry 8104940

Structure parameters

• Formula: C12 H20 N8 O6 S2
• Calculated formula: C12 H20 N8 O6 S2
• Title of publication: Crystal structure of bis(amino(carbamothioylamino)methaniminium) 5-hydroxyisophthalate monohydrate, C12H20N8O6S2
• Authors of publication: Chen, Kun; Shi, Yanmei; Zhu, Xin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 261 - 262
• a: 15.8571 ± 0.0011 Å
• b: 7.6581 ± 0.0005 Å
• c: 16.9166 ± 0.0012 Å
• α: 90°
• β: 113.334 ± 0.001°
• γ: 90°
• Cell volume: 1886.3 ± 0.2 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 5
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No