Information card for entry 1552108

Structure parameters

• Formula: C32 H71 O19 P V6
• Calculated formula: C32 H71 O19 P V6
• SMILES: CP(=[O][V]1234[O](CC)[V]567([O](CC)[V]89%10([O]([V]%11([O](CC)[V]%12([O]8CC)([O]2CC)([O]([V]([O]9CC)([O]1CC)([O]5CC)([O]47%10%11%12)=O)CC)=O)([O]3CC)([O]6CC)=O)CC)=O)=O)(C)c1ccccc1
• Title of publication: Oxygen atom transfer with organofunctionalized polyoxovanadium clusters: O-atom vacancy formation with tertiary phosphines and deoxygenation of styrene oxide
• Authors of publication: Petel, Brittney E.; Meyer, Rachel L.; Brennessel, William W.; Matson, Ellen
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 20.7441 ± 0.0003 Å
• b: 10.7498 ± 0.00016 Å
• c: 21.6524 ± 0.0003 Å
• α: 90°
• β: 101.754 ± 0.0014°
• γ: 90°
• Cell volume: 4727.14 ± 0.12 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No