Information card for entry 2213733

Structure parameters

• Chemical name: Thiosemicarbazidium picrate monohydrate
• Formula: C7 H10 N6 O8 S
• Calculated formula: C7 H10 N6 O8 S
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.C(=S)(N)N[NH3+].O
• Title of publication: Thiosemicarbazidium picrate monohydrate
• Authors of publication: Xie, Zhi-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2957 - o2958
• a: 7.1686 ± 0.0005 Å
• b: 9.772 ± 0.0006 Å
• c: 10.3293 ± 0.0007 Å
• α: 94.904 ± 0.001°
• β: 104.613 ± 0.001°
• γ: 109.257 ± 0.001°
• Cell volume: 649.63 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes