Information card for entry 4133880

Structure parameters

• Formula: C32 H80 Cl N O18 V6
• Calculated formula: C32 H80 Cl N O18 V6
• Title of publication: Site-Selective Halogenation of Polyoxovanadate Clusters: Atomically Precise Models for Electronic Effects of Anion Doping in VO2.
• Authors of publication: Petel, Brittney E.; Meyer, Rachel L.; Maiola, Michela L.; Brennessel, William W.; Müller, Astrid M; Matson, Ellen M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 20.922 ± 0.0004 Å
• b: 11.5781 ± 0.0001 Å
• c: 23.8929 ± 0.0004 Å
• α: 90°
• β: 122.394 ± 0.003°
• γ: 90°
• Cell volume: 4887.1 ± 0.2 ų
• Cell temperature: 100 ± 0.4 K
• Ambient diffraction temperature: 100 ± 0.4 K
• Number of distinct elements: 6
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No