Information card for entry 4103153

Structure parameters

• Common name: potassium dodecafluoro-closo-dodecaborate(2-) dihydrate
• Formula: B12 F12 H4 K2 O2
• Calculated formula: B12 F12 H4 K2 O2
• SMILES: [B]1234([B]567([B]891([B]1%102([B]2%113([B]345(F)[B]45%11([B]%11%12%13([B]124([B]9%10%13([B]78%12([B]635%11F)F)F)F)F)F)F)F)F)F)F.[K+].O.[K+].O
• Title of publication: Latent Porosity in Potassium Dodecafluoro-closo-dodecaborate(2-). Structures and Rapid Room Temperature Interconversions of Crystalline K2B12F12, K2(H2O)2B12F12, and K2(H2O)4B12F12 in the Presence of Water Vapor
• Authors of publication: Dmitry V. Peryshkov; Alexey A. Popov; Steven H. Strauss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13902 - 13913
• a: 7.2955 ± 0.0002 Å
• b: 11.2522 ± 0.0003 Å
• c: 9.2269 ± 0.0002 Å
• α: 90°
• β: 103.73 ± 0.001°
• γ: 90°
• Cell volume: 735.8 ± 0.03 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No