Information card for entry 4001822

Structure parameters

• Formula: C26 H36 B10 O8
• Calculated formula: C26 H36 B10 O8
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]158(c1cc(cc(c1)C(=O)OCC)C(=O)OCC)[BH]12%11[BH]25%13[BH]8%10%12[BH]%1069[BH]647[BH]312[C]58%106c1cc(cc(c1)C(=O)OCC)C(=O)OCC
• 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: 7.0603 ± 0.0003 Å
• b: 10.4871 ± 0.0005 Å
• c: 10.8766 ± 0.0005 Å
• α: 111.528 ± 0.003°
• β: 93.925 ± 0.003°
• γ: 103.985 ± 0.003°
• Cell volume: 715.84 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 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: 0.0577
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No