Information card for entry 2103663

Structure parameters

• Chemical name: Aqua-N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4- oxopyrimidin-2-yl)glycinatopotassium
• Formula: C7 H10 K N5 O5
• Calculated formula: C7 H10 K N5 O5
• SMILES: [K+].n1c(c(N=O)c(=O)n(c1NCC(=O)[O-])C)N.O
• Title of publication: Hydrated metal complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate: interplay of molecular, molecular‒electronic and supramolecular structures
• Authors of publication: Low, John N.; Moreno Sánchez, Jose M.; Arranz Mascarós, Paloma; Godino Salido, M. Luz; López Garzon, Rafael; Cobo Domingo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 317 - 328
• a: 7.8114 ± 0.0002 Å
• b: 16.4811 ± 0.0005 Å
• c: 8.556 ± 0.0002 Å
• α: 90°
• β: 100.408 ± 0.002°
• γ: 90°
• Cell volume: 1083.38 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes