Information card for entry 1563588

Structure parameters

• Chemical name: Calcium dodecahydro-closo-dodecaborate
• Formula: B12 Ca H12
• Calculated formula: B12 Ca H12
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]12%14[BH]2%12%15[BH]58%11[BH]4712)[BH]369[BH]%10%13%16%17.[Ca+2]
• 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: 7.242 ± 0.0014 Å
• b: 11.9707 ± 0.0025 Å
• c: 10.7444 ± 0.0019 Å
• α: 90°
• β: 89.815 ± 0.031°
• γ: 90°
• Cell volume: 931.4 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor R(I) for significantly intense reflections: 0.02
• Goodness-of-fit parameter for all reflections: 1.086
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No