Information card for entry 7212279

Structure parameters

• Common name: ammoniated lithium dodecahydrododecaborates
• Formula: B12 H33 Li2 N7
• Calculated formula: B12 H33 Li2 N7
• SMILES: [Li]([NH3])([NH3])([NH3])[NH3].[Li]([NH3])([NH3])[NH3].[BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
• Title of publication: Li2B12H12·7NH3: a new ammine complex for ammonia storage or indirect hydrogen storage
• Authors of publication: Huang, Zhenguo; Gallucci, Judith; Chen, Xuenian; Yisgedu, Teshome; Lingam, Hima Kumar; Shore, Sheldon G.; Zhao, Ji-Cheng
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2010
• Journal volume: 20
• Journal issue: 14
• Pages of publication: 2743
• a: 8.305 ± 0.0017 Å
• b: 14.729 ± 0.003 Å
• c: 15.728 ± 0.003 Å
• α: 90°
• β: 98.9 ± 0.03°
• γ: 90°
• Cell volume: 1900.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1369
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No