Information card for entry 2204848

Structure parameters

• Common name: Sodium pamidronate monohydrate
• Chemical name: sodium 3-ammonium-1-hydroxypropylidene-1,1-bisphosphonate monohydrate
• Formula: C3 H12 N Na O8 P2
• Calculated formula: C3 H12 N Na O8 P2
• SMILES: [Na+].O.P(=O)(O)([O-])C(P(=O)([O-])O)(O)CC[NH3+]
• Title of publication: Sodium 3-ammonio-1-hydroxypropylidene-1,1-bisphosphonate monohydrate
• Authors of publication: Stahl, Kenny; Treppendahl, Svend P.; Preikschat, Herbert; Fischer, Erik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m132 - m134
• a: 5.8699 ± 0.0005 Å
• b: 9.1235 ± 0.0008 Å
• c: 9.3113 ± 0.0008 Å
• α: 86.746 ± 0.002°
• β: 77.125 ± 0.002°
• γ: 87.728 ± 0.002°
• Cell volume: 485.15 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes