Information card for entry 4133879

Structure parameters

• Formula: C56 H132 N2 O19 V6
• Calculated formula: C56 H132 N2 O19 V6
• SMILES: C(C)[O]1[V]234(=O)[O](CC)[V]567(=O)[O](CC)[V]891(=O)[O]1%1046[V]4(=O)([O](CC)[V]1([O]2CC)([O]5CC)(=O)[O](CC)[V]%10([O]3CC)(=O)([O]4CC)[O]9CC)([O]8CC)[O]7CC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 19.0957 ± 0.0003 Å
• b: 18.7627 ± 0.0003 Å
• c: 20.0038 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7167.1 ± 0.19 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No