Information card for entry 4001821

Structure parameters

• Formula: C30 H48 B10 N4 O12
• Calculated formula: C30 H48 B10 N4 O12
• SMILES: [BH]1234[C]567(c8cc(cc(c8)C(=O)O)C(=O)O)[BH]891[BH]1%105[BH]5%11%12[BH]%13%14%15[BH]%162([BH]238[BH]9%10%11[C]%12%15%162c2cc(cc(c2)C(=O)O)C(=O)O)[BH]47%14[BH]615%13.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Carborane-Based Metal‒Organic Framework with High Methane and Hydrogen Storage Capacities
• Authors of publication: Kennedy, Robert D.; Krungleviciute, Vaiva; Clingerman, Daniel J.; Mondloch, Joseph E.; Peng, Yang; Wilmer, Christopher E.; Sarjeant, Amy A.; Snurr, Randall Q.; Hupp, Joseph T.; Yildirim, Taner; Farha, Omar K.; Mirkin, Chad A.
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 17
• Pages of publication: 3539
• a: 7.1634 ± 0.0005 Å
• b: 7.3956 ± 0.0005 Å
• c: 19.2069 ± 0.0012 Å
• α: 93.698 ± 0.004°
• β: 90.474 ± 0.004°
• γ: 105.266 ± 0.004°
• Cell volume: 979.25 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No