Information card for entry 1552111

Structure parameters

• Formula: C25 H49 O19 P V6
• Calculated formula: C25 H49 O19 P V6
• SMILES: CP(=[O][V]1234[O]([V]567([O](C)[V]89([O](C)[V]%10%11(=O)([O]%12358[V](=O)([O]1C)([O]%11C)([O]6C)[O]([V]%12([O]2C)(=O)([O]%10C)[O]9C)C)[O]7C)(=O)[O]4C)=O)C)(c1ccccc1)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: 11.0627 ± 0.0008 Å
• b: 10.8304 ± 0.0007 Å
• c: 16.9545 ± 0.0012 Å
• α: 90°
• β: 108.004 ± 0.008°
• γ: 90°
• Cell volume: 1931.9 ± 0.2 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1425
• Residual factor for significantly intense reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.2832
• Weighted residual factors for all reflections included in the refinement: 0.3019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No