Information card for entry 2013328

Structure parameters

• Formula: C3 H11 N O6 P2
• Calculated formula: C3 H11 N O6 P2
• SMILES: [C@](CC)([NH3+])(P(=O)([O-])O)P(=O)(O)O
• Title of publication: Two members of the bisphosphonate class of drugs: a zwitterion and a molecular compound
• Authors of publication: Fernández, Daniel; Vega, Daniel; Ellena, Javier A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o289 - o292
• a: 11.666 ± 0.003 Å
• b: 12.937 ± 0.005 Å
• c: 5.714 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 862.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes