Information card for entry 2206450

Structure parameters

• Chemical name: Propane-1,3-diaminium hydrogenarsenate monohydrate
• Formula: C3 H15 As N2 O5
• Calculated formula: C3 H15 As N2 O5
• SMILES: [As]([O-])([O-])(=O)O.O.[NH3+]CCC[NH3+]
• Title of publication: Propane-1,3-diaminium hydrogenarsenate monohydrate
• Authors of publication: Todd, Malcolm J.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1459 - m1461
• a: 7.1327 ± 0.0002 Å
• b: 16.8046 ± 0.0006 Å
• c: 7.9402 ± 0.0002 Å
• α: 90°
• β: 113.253 ± 0.002°
• γ: 90°
• Cell volume: 874.42 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes