Information card for entry 7058622

Structure parameters

• Formula: B36 H68 K8 O145 V24
• Calculated formula: B36 K8 O145 V24
• Title of publication: The origin of the electronic transitions of mixed valence polyoxovanadoborates [V12B18O60]. From an experimental and theoretical understanding.
• Authors of publication: Hermosilla-Ibáñez, Patricio; Wrighton-Araneda, Kerry; Scarpetta-Pizo, Laura; Cañón-Mancisidor, Walter; Gutierrez-Cutiño, Marlen; Le Fur, Eric; Paredes-Garcia, Veronica; Venegas-Yazigi, Diego
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 45
• Pages of publication: 17538 - 17547
• a: 20.5946 ± 0.0018 Å
• b: 17.0697 ± 0.0018 Å
• c: 19.444 ± 0.002 Å
• α: 90°
• β: 92.231 ± 0.002°
• γ: 90°
• Cell volume: 6830.2 ± 1.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2473
• Weighted residual factors for all reflections included in the refinement: 0.2497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No