Information card for entry 1563589

Structure parameters

• Chemical name: Trihydrated calcium dodecahydro-closo-dodecaborate
• Formula: B12 Ca H18 O3
• Calculated formula: B12 Ca H18 O3
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%178%11[BH]2%14([BH]369%17)[BH]24%16[BH]315[BH]%12%152[BH]7%10%133.[Ca]([OH2])([OH2])[OH2]
• Title of publication: Probing the structure, stability and hydrogen storage properties of calcium dodecahydro-closo-dodecaborate
• Authors of publication: Stavila, Vitalie; Her, Jae-Hyuk; Zhou, Wei; Hwang, Son-Jong; Kim, Chul; Ottley, Leigh Anna M.; Udovic, Terrence J.
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2010
• Journal volume: 183
• Journal issue: 5
• Pages of publication: 1133 - 1140
• a: 11.2302 ± 0.0029 Å
• b: 11.2302 ± 0.0029 Å
• c: 16.5875 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1811.7 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor R(I) for significantly intense reflections: 0.011
• Goodness-of-fit parameter for all reflections: 1.057
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No