Information card for entry 1546553

Structure parameters

• Common name: Creatininium phosphite
• Chemical name: 2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium phosphite
• Formula: C4 H10 N3 O4 P
• Calculated formula: C4 H10 N3 O4 P
• SMILES: C1(=O)CN(C(=[NH+]1)N)C.O=P([O-])O
• Title of publication: Creatininium phosphite
• Authors of publication: Sindhusha, S.; Padma, C. M.; Gunasekaran, B.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171043
• a: 8.8083 ± 0.0011 Å
• b: 6.6316 ± 0.0009 Å
• c: 15.068 ± 0.002 Å
• α: 90°
• β: 99.539 ± 0.004°
• γ: 90°
• Cell volume: 868 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes