Information card for entry 2202064

Structure parameters

• Chemical name: betaine of aminoguanidine monohydrate
• Formula: C2 H8 N4 O3
• Calculated formula: C2 H8 N4 O3
• SMILES: [O-]C(=O)NNC(=[NH2+])N.O
• Title of publication: Zwitterionic 2-guanidinium-1-aminocarboxylate monohydrate
• Authors of publication: Tsonko Kolev; Rosica Petrova
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o447 - o449
• a: 9.1929 ± 0.0008 Å
• b: 4.838 ± 0.0005 Å
• c: 13.2467 ± 0.0011 Å
• α: 90°
• β: 93.073 ± 0.007°
• γ: 90°
• Cell volume: 588.3 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71065 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes