Information card for entry 4001823

Structure parameters

• Formula: C9 H10 B5 Cu O5
• Calculated formula: C9 H10 B5 Cu O5
• 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: 18.6953 ± 0.0007 Å
• b: 18.6953 ± 0.0007 Å
• c: 39.1379 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11846.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.3735
• Weighted residual factors for all reflections included in the refinement: 0.3904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.764
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No