Information card for entry 4503425

Structure parameters

• Formula: C72 H152 N42 Ni3 O44 P8
• Calculated formula: C72 H152 N42 Ni3 O44 P8
• SMILES: c1[n](cc[nH]1)[Ni]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.N1C2(P(=O)([O-])OP(=O)([O-])C1(P(=O)(OP2(=O)[O-])[O-])CC)CC.c1[n](cc[nH]1)[Ni]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1cc[nH]c1)([n]1cc[nH]c1)[n]1c[nH]cc1.c1c[nH]c[nH+]1.O.O.O.O.O.O.O.O.O.O.O.O.N1C2(P(=O)([O-])OP(=O)([O-])C1(P(=O)(OP2(=O)[O-])[O-])CC)CC.c1[n](cc[nH]1)[Ni]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.c1c[nH]c[nH+]1.O.O.O.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: 12.8261 ± 0.0008 Å
• b: 16.6458 ± 0.0011 Å
• c: 17.1892 ± 0.0011 Å
• α: 64.065 ± 0.001°
• β: 79.105 ± 0.001°
• γ: 73.958 ± 0.001°
• Cell volume: 3161.9 ± 0.4 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: 0.0676
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No