Information card for entry 2219877

Structure parameters

• Chemical name: Potassium L-2-nitrimino-1,3-diazepane-4-carboxylate monohydrate
• Formula: C6 H11 K N4 O5
• Calculated formula: C6 H11 K N4 O5
• SMILES: [K+].O=C([O-])[C@@H]1N/C(=N/N(=O)=O)NCCC1.O
• Title of publication: Potassium <small>L</small>-2-nitrimino-1,3-diazepane-4-carboxylate monohydrate
• Authors of publication: Karapetyan, Harutyun A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1369
• a: 7.3883 ± 0.0015 Å
• b: 10.087 ± 0.002 Å
• c: 29.031 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2163.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 23
• Hermann-Mauguin space group symbol: I 2 2 2
• Hall space group symbol: I 2 2
• Residual factor for all reflections: 0.1459
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes