Information card for entry 2221868

Structure parameters

• Chemical name: Aqua(2,2'-bipyrimidine-κ^2^<i>N</i>,<i>N</i>')(succinato- κ^2^<i>O</i>^1^,<i>O</i>^4^)copper(II) dihydrate
• Formula: C12 H16 Cu N4 O7
• Calculated formula: C12 H16 Cu N4 O7
• SMILES: [Cu]12([n]3c(c4[n]2cccn4)nccc3)([OH2])OC(=O)CCC(=O)O1.O.O
• Title of publication: Aqua(2,2'-bipyrimidine-κ^2^<i>N</i>,<i>N</i>')(succinato-κ^2^<i>O</i>^1^,<i>O</i>^4^)copper(II) dihydrate
• Authors of publication: Ke, Xi-Jun; Li, Dong-Sheng; Zhao, Jun; He, Qiu-Fen; Li, Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m527
• a: 10.6905 ± 0.0008 Å
• b: 18.9321 ± 0.0014 Å
• c: 7.6105 ± 0.0006 Å
• α: 90°
• β: 92.229 ± 0.001°
• γ: 90°
• Cell volume: 1539.2 ± 0.2 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: 0.0593
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes