Information card for entry 7701225

Structure parameters

• Chemical name: (3,3??,5,5??-Tetramethoxycarbonyl-1,1?:3?,1??-terphen-2?-yl)dimethylphosphane oxide 1.5-ethanol solvate
• Formula: C31 H36 O10.5 P
• Calculated formula: C31 H36 O10.5 P
• Title of publication: A new set of metal-organic frameworks synthesised from diisophthalate-based, 2'-phosphorus-substituted m-terphenyl linker molecules.
• Authors of publication: Stein, Timo; Hoffmann, Frank; Fröba, Michael
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 40
• Pages of publication: 15127 - 15135
• a: 10.5051 ± 0.0002 Å
• b: 12.1756 ± 0.0002 Å
• c: 12.9793 ± 0.0003 Å
• α: 66.318 ± 0.001°
• β: 88.311 ± 0.001°
• γ: 82.681 ± 0.001°
• Cell volume: 1507.51 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0425
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No