Information card for entry 4503424

Structure parameters

• Formula: C62 H67 N9 O22 P4 Zn2
• Calculated formula: C62 H66 N9 O22 P4 Zn2
• SMILES: c1cc2ccc[n]3c2c2c1ccc[n]2[Zn]123([n]3cccc4ccc5ccc[n]1c5c34)OP1(=O)OP(=O)(O2)C2(NC1(c1ccccc1)P1(=O)O[Zn]34([n]5cccc6ccc7ccc[n]3c7c56)([n]3cccc5ccc6ccc[n]4c6c35)OP2(=O)O1)c1ccccc1.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: 25.381 ± 0.016 Å
• b: 10.696 ± 0.007 Å
• c: 25.552 ± 0.016 Å
• α: 90°
• β: 110.225 ± 0.009°
• γ: 90°
• Cell volume: 6509 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No