Information card for entry 1514169

Structure parameters

• Formula: C20 H19 O7 P
• Calculated formula: C20 H19 O7 P
• SMILES: c1(cc(c(cc1)C(=O)O)P(=O)(c1ccccc1)c1ccccc1)C(=O)O.O.O
• Title of publication: Synthesis and Characterization of Phosphine-Functionalized Metal‒Organic Frameworks Based on MOF-5 and MIL-101 Topologies
• Authors of publication: Morel, Flavien L.; Ranocchiari, Marco; van Bokhoven, Jeroen A.
• Journal of publication: Industrial & Engineering Chemistry Research
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9120
• a: 9.2111 ± 0.0007 Å
• b: 9.985 ± 0.0008 Å
• c: 10.545 ± 0.0008 Å
• α: 95.976 ± 0.001°
• β: 90.822 ± 0.001°
• γ: 105.171 ± 0.001°
• Cell volume: 930.09 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No