Information card for entry 2239753

Structure parameters

• Chemical name: Allylammonium hydrogen oxalate hemihydrate
• Formula: C5 H10 N O4.5
• Calculated formula: C5 H10 N O4.5
• SMILES: [NH3+]CC=C.C(=O)(C(=O)[O-])O.O
• Title of publication: Allylammonium hydrogen oxalate hemihydrate
• Authors of publication: Dziuk, Błażej; Zarychta, Bartosz; Ejsmont, Krzysztof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o852
• a: 21.578 ± 0.003 Å
• b: 5.6521 ± 0.0004 Å
• c: 13.8629 ± 0.0017 Å
• α: 90°
• β: 118.415 ± 0.017°
• γ: 90°
• Cell volume: 1487 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes