Information card for entry 2012426

Structure parameters

• Chemical name: catena-Poly[penta-aquabis{N-(6-amino-3,4-dihydro-3-methyl-5-nitroso- 4-oxopyrimidin-2-yl)glycinate}strontium monohydrate]
• Formula: C14 H28 N10 O14 Sr
• Calculated formula: C14 H28 N10 O14 Sr
• SMILES: [Sr]([OH2])([OH2])([OH2])([OH2])([OH2])(OC(=O)CNc1nc(c(N=O)c(=O)n1C)N)OC(=O)CNc1nc(N)c(c(=O)n1C)N=[O][Sr]([OH2])([OH2])([OH2])([OH2])([OH2])(OC(=O)CNc1nc(c(N=O)c(=O)n1C)N)OC(=O)CNc1nc(N)c(c(=O)n1C)N=O.O.O
• Title of publication: <i>catena</i>-Poly[[[{<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinato-<i>O</i>}pentaaquastrontium]-μ-<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinato-<i>O</i>:<i>O</i>'] monohydrate]: coordination polymer chains linked by hydrogen bonds into a three-dimensional framework
• Authors of publication: Glidewell, Christopher; Low, John N.; Arranz Mascarós, Paloma; Cuesta Martos, Rafael; Gutiérrez Valero, M^a^ Dolores
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: m61 - m64
• a: 25.0078 ± 0.0008 Å
• b: 6.7416 ± 0.0001 Å
• c: 14.3677 ± 0.0004 Å
• α: 90°
• β: 92.495 ± 0.001°
• γ: 90°
• Cell volume: 2419.99 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes