Information card for entry 7129997

Structure parameters

• Formula: C62 H91 N5 O19 V6
• Calculated formula: C62 H91 N5 O19 V6
• Title of publication: Mechanistic Insight into Rapid Oxygen-Atom Transfer from a Calix-Functionalized Polyoxovanadate
• Authors of publication: Fertig, Alex A.; Cooney, Shannon E.; Meyer, Rachel L.; Brennessel, William W.; Matson, Ellen
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 21.2605 ± 0.0002 Å
• b: 17.6178 ± 0.0001 Å
• c: 20.1094 ± 0.0002 Å
• α: 90°
• β: 104.83 ± 0.001°
• γ: 90°
• Cell volume: 7281.34 ± 0.11 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No