Information card for entry 2102230

Structure parameters

• Formula: C14 H32 Ca N10 O16
• Calculated formula: C14 H32 Ca N10 O16
• SMILES: n1c(n(C)c(=O)c(c1N)N=O)NCC(=O)O[Ca](OC(=O)CNc1nc(c(c(=O)n1C)N=O)N)([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Hydrated metal(II) complexes of <i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl) derivatives of glycine, glycylglycine, threonine, serine, valine and methionine: a monomeric complex and coordination polymers in one, two and three dimensions linked by hydrogen bonding
• Authors of publication: Godino Salido, M. Luz; Arranz Mascarós, Paloma; López Garzón, Rafael; Gutiérrez Valero, M. Dolores; Low, John N.; Gallagher, John F.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: 46 - 64
• a: 7.454 ± 0.0007 Å
• b: 7.6148 ± 0.0011 Å
• c: 12.5939 ± 0.0017 Å
• α: 95.85 ± 0.006°
• β: 97.04 ± 0.008°
• γ: 110.038 ± 0.008°
• Cell volume: 658.52 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1647
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No