Information card for entry 1552110

Structure parameters

• Formula: C30 H51 O19 P V6
• Calculated formula: C30 H51 O19 P V6
• SMILES: [V]1234([O]=P(c5ccccc5)(c5ccccc5)c5ccccc5)[O]([V]567(=O)[O]([V]89(=O)([O]1C)[O]([V]1%10(=O)([O]2C)[O]([V]2(=O)([O]3C)([O]5C)[O]([V](=O)([O]6C)([O]8C)([O]1C)[O]479%102)C)C)C)C)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: 13.7288 ± 0.0001 Å
• b: 16.0095 ± 0.0001 Å
• c: 18.8692 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4147.28 ± 0.06 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No