Information card for entry 1567756

Structure parameters

• Formula: C66.95 H108.34 N0.52 O21.95 V6
• Calculated formula: C66.958 H108.346 N0.523 O21.955 V6
• Title of publication: Coordination-induced bond weakening of water at the surface of an oxygen-deficient polyoxovanadate cluster.
• Authors of publication: Cooney, Shannon E.; Fertig, Alex A.; Buisch, Madeleine R.; Brennessel, William W.; Matson, Ellen M.
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 12726 - 12737
• a: 14.4807 ± 0.0002 Å
• b: 27.8595 ± 0.0005 Å
• c: 18.7836 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7577.77 ± 0.19 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No