Information card for entry 2012996

Structure parameters

• Formula: C6 H24 Ca N2 O16 P4
• Calculated formula: C6 H24 Ca N2 O16 P4
• SMILES: C(CC[NH3+])(P(=O)(O)[O-])(O)P(=O)(O)[O-].[Ca+2].O.C(CC[NH3+])(O)(P(=O)([O-])O)P(=O)(O)[O-].O
• Title of publication: The calcium-binding properties of pamidronate, a bone-resorption inhibitor
• Authors of publication: Fernández, Daniel; Vega, Daniel; Goeta, Andrés
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: m494 - m497
• a: 14.2921 ± 0.0009 Å
• b: 14.2755 ± 0.0009 Å
• c: 11.1465 ± 0.0007 Å
• α: 90°
• β: 119.031 ± 0.001°
• γ: 90°
• Cell volume: 1988.5 ± 0.2 ų
• Cell temperature: 120 ± 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 significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes