Information card for entry 4503426

Structure parameters

• Formula: C40 H53 Cu2 N5 O21 P4
• Calculated formula: C40 H53 Cu2 N5 O21 P4
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14(OP2(=O)C3(Cc4ccccc4)NC4(Cc5ccccc5)P(=O)(O[Cu]5([n]6cccc7ccc8ccc[n]5c8c67)(OP4(=O)OP3(=O)O1)[OH2])O2)[OH2].O.O.O.O.O.O.O.O.O
• Title of publication: Newin SituCondensation Reaction of Amino Diphosphonic Acids: A Series of Bicyclic Phosphonate Derivatives and Three Novel Water Clusters
• Authors of publication: Chen, Shuo-ping; Huang, Guang-xi; Li, Ming; Pan, Ling-ling; Yuan, Yi-xuan; Yuan, Liang-jie
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 2824
• a: 10.8584 ± 0.0006 Å
• b: 18.9394 ± 0.0011 Å
• c: 24.3047 ± 0.0014 Å
• α: 90°
• β: 92.812 ± 0.001°
• γ: 90°
• Cell volume: 4992.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No