Information card for entry 1552109

Structure parameters

• Formula: C20 H47 O19 P V6
• Calculated formula: C20 H47 O19 P V6
• SMILES: CP(=[O][V]1234[O](C)[V]567(=O)[O]89%103[V]3(=O)([O]1C)([O]([V]1%10(=O)([O]([V]9(=O)([O]4C)([O]([V]8(=O)([O]2C)([O]1C)[O]3C)C)[O]6C)C)[O]7C)C)[O]5C)(c1ccccc1)C
• 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: 33.341 ± 0.0003 Å
• b: 10.7669 ± 0.0001 Å
• c: 20.2152 ± 0.0002 Å
• α: 90°
• β: 92.608 ± 0.001°
• γ: 90°
• Cell volume: 7249.32 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No