Information card for entry 4503849

Structure parameters

• Formula: C8 H12 O6 P2
• Calculated formula: C8 H12 O6 P2
• SMILES: c1(ccc(cc1)CP(=O)(O)O)CP(=O)(O)O
• Title of publication: Hydro-Ionothermal Synthesis of Lanthanide-Organic Frameworks with 1,4-Phenylenebis(methylene)diphosphonate
• Authors of publication: Shi, Fa-Nian; Trindade, Tito; Rocha, João; Paz, Filipe A. Almeida
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 3917
• a: 8.5172 ± 0.0005 Å
• b: 7.7403 ± 0.0004 Å
• c: 9.143 ± 0.0005 Å
• α: 90°
• β: 115.98 ± 0.002°
• γ: 90°
• Cell volume: 541.85 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No