Information card for entry 2014445

Structure parameters

• Chemical name: N,N-dimethylbiguanidium sulfate hydrate
• Formula: C4 H15 N5 O5 S
• Calculated formula: C4 H15 N5 O5 S
• SMILES: CN(C)C(=[NH2+])NC(=[NH2+])N.S(=O)(=O)([O-])[O-].O
• Title of publication: Two <i>N</i>,<i>N</i>-dimethylbiguanidium salts displaying double hydrogen bonds to the counter-ions
• Authors of publication: Lu, Li-Ping; Zhang, Hong-Mei; Feng, Si-Si; Zhu, Miao-Li
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o740 - o743
• a: 7.056 ± 0.003 Å
• b: 8.862 ± 0.004 Å
• c: 9.462 ± 0.004 Å
• α: 99.83 ± 0.006°
• β: 96.02 ± 0.007°
• γ: 110.099 ± 0.007°
• Cell volume: 538.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes