Information card for entry 4503427

Structure parameters

• Formula: C26 H39 N13 Ni2 O9 P2
• Calculated formula: C26 H39 N13 Ni2 O9 P2
• SMILES: c1[n](cc[nH]1)[Ni]12([NH2]C3(Cc4ccccc4)P(=O)(O[Ni]([n]4c[nH]cc4)([n]4c[nH]cc4)([n]4c[nH]cc4)(OP3(=O)O1)[OH2])O2)([n]1c[nH]cc1)[n]1c[nH]cc1.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: 8.6086 ± 0.0005 Å
• b: 14.0222 ± 0.0008 Å
• c: 16.3218 ± 0.0009 Å
• α: 107.026 ± 0.001°
• β: 93.35 ± 0.001°
• γ: 101.663 ± 0.001°
• Cell volume: 1830.37 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No