Information card for entry 4311828

Structure parameters

• Formula: C12 H12 O7 P2
• Calculated formula: C12 H12 O7 P2
• SMILES: c1(ccc(cc1)Oc1ccc(cc1)P(=O)(O)O)P(=O)(O)O
• Title of publication: Synthesis and Characterization of a New Bisphosphonic Acid and Several Metal Hybrids Derivatives
• Authors of publication: M. Mar Gómez-Alcántara; Aurelio Cabeza; María Martínez-Lara; Miguel A. G. Aranda; Rafael Suau; Nattamai Bhuvanesh; Abraham Clearfield
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5283 - 5293
• a: 7.822 ± 0.003 Å
• b: 5.821 ± 0.002 Å
• c: 28.982 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319.6 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.163
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No