Information card for entry 2012864

Structure parameters

• Chemical name: [Hydroxy(4-nitrophenyl)methylene]diphosphonic acid tetrahydrofuran disolvate
• Formula: C15 H25 N O11 P2
• Calculated formula: C15 H25 N O11 P2
• SMILES: P(=O)(O)(O)C(P(=O)(O)O)(O)c1ccc(cc1)N(=O)=O.O1CCCC1.O1CCCC1
• 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: 14.0005 ± 0.0009 Å
• b: 6.0243 ± 0.0002 Å
• c: 24.4427 ± 0.0006 Å
• α: 90°
• β: 91.903 ± 0.003°
• γ: 90°
• Cell volume: 2060.44 ± 0.16 ų
• Cell temperature: 132 ± 1 K
• Ambient diffraction temperature: 132 ± 1 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 all reflections: 0.058
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes