Information card for entry 2103661

Structure parameters

• Chemical name: Triaqua-N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidine-2-yl) glycinatolithium,
• Formula: C7 H14 Li N5 O7
• Calculated formula: C7 H14 Li N5 O7
• SMILES: [Li](OC(=O)CNC1=NC(=C(N=O)C(=O)N1C)N)([OH2])([OH2])[OH2]
• 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: 24.7736 ± 0.0006 Å
• b: 7.6525 ± 0.0003 Å
• c: 14.0096 ± 0.0005 Å
• α: 90°
• β: 114.375 ± 0.0013°
• γ: 90°
• Cell volume: 2419.2 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes