Information card for entry 1564547

Structure parameters

• Formula: C31 H81 N O19 Si V6
• Calculated formula: C31 H81 N O19 Si V6
• Title of publication: Modelling local structural and electronic consequences of proton and hydrogen-atom uptake in VO2 with polyoxovanadate clusters
• Authors of publication: Chakraborty, Sourav; Schreiber, Eric; Sanchez-Lievanos, Karla R.; Tariq, Mehrin; Brennessel, William W.; Knowles, Kathryn E.; Matson, Ellen M.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 18.6012 ± 0.0003 Å
• b: 18.278 ± 0.0003 Å
• c: 29.0427 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9874.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No