Information card for entry 4110083

Structure parameters

• Formula: C4 H12 B10 O4
• Calculated formula: C4 H12 B10 O4
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]1%183[BH]258[C]%10%13%18([BH]%12%15%171)C(=O)O)[C]47%16([BH]69%11%14)C(=O)O
• Title of publication: Synthesis and Hydrogen Sorption Properties of Carborane Based Metal-Organic Framework Materials
• Authors of publication: Omar K. Farha; Alexander M. Spokoyny; Karen L. Mulfort; M. Frederick Hawthorne; Chad A. Mirkin; Joseph T. Hupp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12680 - 12681
• a: 6.6388 ± 0.001 Å
• b: 7.1089 ± 0.0011 Å
• c: 7.1799 ± 0.0011 Å
• α: 78.937 ± 0.002°
• β: 74.844 ± 0.002°
• γ: 62.838 ± 0.002°
• Cell volume: 289.96 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No