Information card for entry 7107443

Structure parameters

• Formula: C5 H6 Ca N2 O8 P2
• Calculated formula: C5 H6 Ca N2 O8 P2
• SMILES: O.[Ca+2].OP(=O)(C(Cn1ccnc1)(O)P(=O)(O)[O-])[O-]
• Title of publication: Coercing bisphosphonates to kill cancer cells with nanoscale coordination polymers
• Authors of publication: Wenbin Lin; Demin Liu; Stephanie A. Kramer; Rachel C. Huxford-Phillips; Shunzhi Wang; Joseph Della Rocca
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2668
• a: 13.4828 ± 0.0009 Å
• b: 12.6963 ± 0.0007 Å
• c: 6.7635 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1157.79 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No