Information card for entry 2103664

Structure parameters

• Chemical name: Tetraaqua-bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4- oxopyrimidin-2-yl)glycinato]manganese(II) hexahydrate
• Formula: C14 H36 Mn N10 O18
• Calculated formula: C14 H36 Mn N10 O18
• SMILES: n1c(c(N=O)c(=O)n(c1NCC(=O)O[Mn]([OH2])([OH2])(OC(=O)CNc1nc(c(N=O)c(=O)n1C)N)([OH2])[OH2])C)N.O.O.O.O.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: 7.4476 ± 0.0003 Å
• b: 8.2351 ± 0.0004 Å
• c: 12.6372 ± 0.0005 Å
• α: 105.258 ± 0.002°
• β: 92.153 ± 0.003°
• γ: 108.94 ± 0.02°
• Cell volume: 700.8 ± 0.11 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: 0.0457
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No