Information card for entry 2016833

Structure parameters

• Chemical name: 1-(diaminomethylene)uronium hydrogen sulfate
• Formula: C2 H8 N4 O5 S
• Calculated formula: C2 H8 N4 O5 S
• SMILES: O=C(NC(=[NH2+])N)N.S(=O)(=O)([O-])O
• Title of publication: Products of the oxidation of 1-(diaminomethylene)thiourea with hydrogen peroxide
• Authors of publication: Hołyńska, Małgorzata; Kubiak, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o609 - o612
• a: 6.84 ± 0.006 Å
• b: 7.374 ± 0.007 Å
• c: 8.019 ± 0.004 Å
• α: 76.48 ± 0.08°
• β: 66.48 ± 0.06°
• γ: 78.43 ± 0.08°
• Cell volume: 358 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes