Information card for entry 4308954

Structure parameters

• Formula: C32 H84 Cd4 Cl8 O34 P8
• Calculated formula: C32 H84 Cd4 Cl8 O34 P8
• SMILES: C1(P2(=[O][Cd]345([OH2])[O]6[Cd]78([OH2])([O]=P9(C(P(O7)(=[O][Cd]([OH2])([OH]C)([OH]C)(O9)[O]=P6(C(P(=O)(O5)OC(C)C)(Cl)Cl)OC(C)C)OC(C)C)(Cl)Cl)OC(C)C)[O]4P(C(P(=O)(O8)OC(C)C)(Cl)Cl)(=[O][Cd]([OH2])([OH]C)([OH]C)(O2)[O]=P1(O3)OC(C)C)OC(C)C)OC(C)C)(Cl)Cl.O.O
• Title of publication: Structures of Bisphosphonate Metal Complexes: Zinc and Cadmium Complexes of Clodronate and Its Partial Ester Derivatives
• Authors of publication: Mervi Kontturi; Elina Laurila; Riikka Mattsson; Sirpa Peräniemi; Jouko J. Vepsäläinen; Markku Ahlgrén
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2400 - 2406
• a: 13.9504 ± 0.0002 Å
• b: 12.3418 ± 0.0002 Å
• c: 21.092 ± 0.0002 Å
• α: 90°
• β: 94.1647 ± 0.001°
• γ: 90°
• Cell volume: 3621.88 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No