Information card for entry 4504435

Structure parameters

• Chemical name: cytosinium diaquabis(oxalato)cuprate(II)
• Formula: C12 H16 Cu N6 O12
• Calculated formula: C12 H16 Cu N6 O12
• SMILES: c1(=O)[nH+]ccc([nH]1)N.[Cu]12(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)([OH2])[OH2].c1(=O)[nH+]ccc([nH]1)N
• Title of publication: Molecular Recognition of Protonated Cytosine Ribbons by Metal‒Oxalato Frameworks
• Authors of publication: García-Terán, Juan P.; Castillo, Oscar; Luque, Antonio; García-Couceiro, Urko; Beobide, Garikoitz; Román, Pascual
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2594
• a: 9.55 ± 0.001 Å
• b: 6.967 ± 0.001 Å
• c: 13.767 ± 0.003 Å
• α: 90°
• β: 107.7 ± 0.02°
• γ: 90°
• Cell volume: 872.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No