Information card for entry 2014901

Structure parameters

• Chemical name: catena-Poly[[[N-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin- 2-yl)-(S)-glutamato]hexaaquabarium]-μ-N-(4-amino-1,6-dihydro-1-methyl-5- nitroso-6-oxopyrimidin-2-yl)-(S)-glutamato]
• Formula: C20 H36 Ba N10 O18
• Calculated formula: C20 H36 Ba N10 O18
• SMILES: [Ba]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])(OC(=O)[C@@H](Nc1nc(c(N=O)c(=O)n1C)N)CCC(=O)O)OC(=O)[C@@H](Nc1nc(c(N=O)c(=O)n1C)N)CCC(O)=[O][Ba]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])(OC(=O)[C@@H](Nc1nc(c(N=O)c(=O)n1C)N)CCC(=O)O)OC(=O)[C@@H](Nc1nc(c(N=O)c(=O)n1C)N)CCC(O)=O
• Title of publication: <i>catena</i>-Poly[[[<i>N</i>-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(<i>S</i>)-glutamato]hexaaquabarium]-μ-<i>N</i>-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(<i>S</i>)-glutamato]: coordination polymer chains linked into a three-dimensional framework by N—H···O and O—H···O hydrogen bonds
• Authors of publication: López Garzón, Rafael; López León, M. Dolores; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m224 - m227
• a: 7.5404 ± 0.0002 Å
• b: 6.5754 ± 0.0002 Å
• c: 31.4285 ± 0.001 Å
• α: 90°
• β: 94.6675 ± 0.0015°
• γ: 90°
• Cell volume: 1553.09 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes