Information card for entry 2013329

Structure parameters

• Formula: C5 H17 N O9 P2
• Calculated formula: C5 H17 N O9 P2
• SMILES: P(=O)(O)(O)C(P(=O)(O)O)(NC(=O)C)CC.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: 11.888 ± 0.0003 Å
• b: 12.4715 ± 0.0004 Å
• c: 7.9403 ± 0.0002 Å
• α: 90°
• β: 95.4986 ± 0.0013°
• γ: 90°
• Cell volume: 1171.82 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.1128
• 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: Yes