Information card for entry 2012865

Structure parameters

• Chemical name: [Hydroxy(phenyl)methylene]diphosphonic acid monohydrate
• Formula: C7 H12 O8 P2
• Calculated formula: C7 H12 O8 P2
• SMILES: P(=O)(O)(O)C(P(=O)(O)O)(O)c1ccccc1.O
• Title of publication: [Hydroxy(aryl)methylene]diphosphonic acids, a class of drugs in bone pathology treatments, crystallize as head-to-head dimers
• Authors of publication: Lecouvey, Marc; Barbey, Carole; Navaza, Alda; Neuman, Alain; Prangé, Thierry
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o521 - o524
• a: 8.42 ± 0.02 Å
• b: 23.05 ± 0.01 Å
• c: 5.91 ± 0.02 Å
• α: 90°
• β: 97.7 ± 0.2°
• γ: 90°
• Cell volume: 1137 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No