Information card for entry 2205960

Structure parameters

• Chemical name: Propane-1,2-diaminium selenite monohydrate
• Formula: C3 H14 N2 O4 Se
• Calculated formula: C3 H14 N2 O4 Se
• SMILES: [Se]([O-])([O-])=O.C(C[NH3+])(C)[NH3+].O
• Title of publication: Propane-1,2-diaminium selenite 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: 6
• Pages of publication: o1538 - o1540
• a: 11.5494 ± 0.0007 Å
• b: 6.1399 ± 0.0004 Å
• c: 11.6601 ± 0.0006 Å
• α: 90°
• β: 92.213 ± 0.003°
• γ: 90°
• Cell volume: 826.23 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes