Information card for entry 2231376

Structure parameters

• Chemical name: Heptane-1,7-diaminium sulfate monohydrate
• Formula: C7 H22 N2 O5 S
• Calculated formula: C7 H22 N2 O5 S
• SMILES: C(CCCCCC[NH3+])[NH3+].O.[O-]S(=O)(=O)[O-]
• Title of publication: Heptane-1,7-diaminium sulfate monohydrate
• Authors of publication: Arderne, Charmaine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2183
• a: 5.7527 ± 0.0001 Å
• b: 22.3459 ± 0.0004 Å
• c: 10.0908 ± 0.0002 Å
• α: 90°
• β: 95.18 ± 0.001°
• γ: 90°
• Cell volume: 1291.87 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes