Information card for entry 8104761

Structure parameters

• Formula: C12 H19 N9 O7 S2
• Calculated formula: C12 H19 N9 O7 S2
• Title of publication: Crystal structure of bis(amino(carbamothioylamino)methaniminium) 3-nitrophthalate monohydrate, C12H19N9O7S2
• Authors of publication: Wang, Peizhi; Wang, Rui; Zhang, Tingting
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 3
• Pages of publication: 543 - 544
• a: 7.3376 ± 0.0008 Å
• b: 37.536 ± 0.004 Å
• c: 7.7149 ± 0.0008 Å
• α: 90°
• β: 117.119 ± 0.001°
• γ: 90°
• Cell volume: 1891.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No