Information card for entry 2017149

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aquachloridocopper(II)]-μ-<i>N</i>-(6-amino-3-methyl- 5-nitroso-4-oxo-3,4-dihydropyrimidin-2-yl)glycinato] monohydrate]
• Formula: C14 H24 Cl2 Cu2 N10 O12
• Calculated formula: C14 H24 Cl2 Cu2 N10 O12
• SMILES: c12nc(c3c(n2C)=[O][Cu]([N]3=O)(Cl)([OH2])OC(=O)CNc2nc(c3c(n2C)=[O][Cu](OC(=O)CN1)([N]3=O)(Cl)[OH2])N)N.O.O
• Title of publication: <i>catena</i>-Poly[[[aquachloridocopper(II)]-μ-<i>N</i>-(6-amino-3-methyl-5-nitroso-4-oxo-3,4-dihydropyrimidin-2-yl)glycinato] monohydrate] redetermined at 120K: a highly polarized ligand within coordination polymer chains linked by hydrogen bonds
• Authors of publication: Cobo, Justo; López, Rafael; Arranz, Paloma; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: m231 - m234
• a: 6.9807 ± 0.0005 Å
• b: 9.1462 ± 0.0006 Å
• c: 11.2512 ± 0.0006 Å
• α: 107.357 ± 0.005°
• β: 105.037 ± 0.005°
• γ: 102.028 ± 0.006°
• Cell volume: 629.54 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes