Information card for entry 1564546

Structure parameters

• Chemical name: matsc01
• Formula: C47 H117 N2 O19 Si V6
• Calculated formula: C47 H117 N2 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: 11.77236 ± 0.00017 Å
• b: 34.8563 ± 0.0007 Å
• c: 16.6545 ± 0.0003 Å
• α: 90°
• β: 96.0925 ± 0.0016°
• γ: 90°
• Cell volume: 6795.4 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2377
• Weighted residual factors for all reflections included in the refinement: 0.265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No