Information card for entry 4135614

Structure parameters

• Formula: C27 H33 O12 P3
• Calculated formula: C27 H33 O12 P3
• SMILES: c1(cc(cc(c1)c1ccc(cc1)P(=O)(O)O)c1ccc(cc1)P(=O)(O)O)c1ccc(cc1)P(=O)(O)O.CO.CO.CO
• Title of publication: Multifunctionality in an Ion-Exchanged Porous Metal-Organic Framework.
• Authors of publication: Vilela, Sérgio M F; Navarro, Jorge A. R.; Barbosa, Paula; Mendes, Ricardo F.; Pérez-Sánchez, Germán; Nowell, Harriott; Ananias, Duarte; Figueiredo, Filipe; Gomes, José R B; Tomé, João P C; Paz, Filipe A Almeida
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 3
• Pages of publication: 1365 - 1376
• a: 16.1261 ± 0.0008 Å
• b: 24.9525 ± 0.0013 Å
• c: 7.565 ± 0.0004 Å
• α: 90°
• β: 104.358 ± 0.003°
• γ: 90°
• Cell volume: 2949 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No