Information card for entry 2009267

Structure parameters

• Chemical name: (4-amino-1-methyl-5-nitroso-6-oxo-1,6-dihydropyrimidin-2-yl)glicinato hexaaaquo zinc(II)
• Formula: C14 H32 N10 O16 Zn
• Calculated formula: C14 H32 N10 O16 Zn
• SMILES: Cn1c(NCC(=O)[O-])nc(c(N=O)c1=O)N.[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].O.Cn1c(NCC(=O)[O-])nc(c(N=O)c1=O)N.O
• Title of publication: Hexaaquazinc(II) bis[<i>N</i>-(4-amino-1-methyl-5-nitroso-6-oxo-1,6-dihydropyrimidin-2-yl)glycinate] dihydrate
• Authors of publication: Arranz-Mascarós, Paloma; Godino, M. Luz; López, Rafael; Cuesta, Rafael; Valenzuela-Calahorro, Cristóbal; Martín-Ramos, Daniel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2049 - 2051
• a: 6.9473 ± 0.0006 Å
• b: 7.4535 ± 0.0006 Å
• c: 25.0846 ± 0.0017 Å
• α: 90°
• β: 96.998 ± 0.006°
• γ: 90°
• Cell volume: 1289.25 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No