Information card for entry 1563590

Structure parameters

• Formula: C4 H28 B12 Ca N2 O5
• Calculated formula: C4 H28 B12 Ca N2 O5
• SMILES: [Ca]([N]#CC)([N]#CC)([OH2])([OH2])([OH2])([OH2])[OH2].[BH]1234[BH]567[BH]89%10[BH]%1115[BH]152[BH]28%11[BH]8%11%10[BH]%1079[BH]736[BH]345[BH]128[BH]%11%1073
• 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: 7.3948 ± 0.0005 Å
• b: 13.5088 ± 0.0009 Å
• c: 19.2895 ± 0.0013 Å
• α: 90°
• β: 91.049 ± 0.001°
• γ: 90°
• Cell volume: 1926.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0341
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No