Information card for entry 2103662

Structure parameters

• Chemical name: Triaqua-bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4- oxopyrimidin-2-yl)glycinato]disodium
• Formula: C7 H11 N5 Na O5.5
• Calculated formula: C7 H11 N5 Na O5.5
• SMILES: [Na+].N1C(=C(N=O)C(=O)N(C=1NCC(=O)[O-])C)N.O.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: 7.5702 ± 0.0001 Å
• b: 11.5237 ± 0.0002 Å
• c: 13.3743 ± 0.0003 Å
• α: 104.435 ± 0.0008°
• β: 97.8415 ± 0.0008°
• γ: 103.5 ± 0.0007°
• Cell volume: 1074.95 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No