Information card for entry 2012514

Structure parameters

• Common name: DISODIUM PAMIDRONATE
• Chemical name: Disodium 3-ammonium-1-hydroxypropylidene-1,1-bisphosphonate pentahydrate
• Formula: C3 H19 N Na2 O12 P2
• Calculated formula: C3 H19 N Na2 O12 P2
• SMILES: [O-]P(=O)([O-])C(O)(P(=O)([O-])O)CC[NH3+].[Na+].[Na+].O.O.O.O.O
• Title of publication: Disodium pamidronate
• Authors of publication: Vega, Daniel; Fernández, Daniel; Ellena, Javier A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: m77 - m80
• a: 5.9588 ± 0.0004 Å
• b: 10.901 ± 0.001 Å
• c: 11.29 ± 0.001 Å
• α: 113.7 ± 0.005°
• β: 93.164 ± 0.004°
• γ: 91.957 ± 0.005°
• Cell volume: 669.22 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes