Information card for entry 4506376

Structure parameters

• Formula: C22 H Cu3 O20.5
• Calculated formula: C22 H8 Cu3 O20.5
• Title of publication: Impact of Alkyl-Functionalized BTC on Properties of Copper-Based Metal‒Organic Frameworks
• Authors of publication: Cai, Yang; Zhang, Yadong; Huang, Yougui; Marder, Seth R.; Walton, Krista S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 3709
• a: 20.1311 ± 0.0016 Å
• b: 20.1311 ± 0.0016 Å
• c: 20.5559 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8330.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 71
• Hermann-Mauguin space group symbol: I m m m
• Hall space group symbol: -I 2 2
• Residual factor for all reflections: 0.2764
• Residual factor for significantly intense reflections: 0.2727
• Weighted residual factors for significantly intense reflections: 0.7227
• Weighted residual factors for all reflections included in the refinement: 0.7297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No