Information card for entry 7115739

Structure parameters

• Formula: C66 H24 Cu6 N6 O32 S3
• Calculated formula: C66 H24 Cu6 N6 O32 S3
• Title of publication: Enhanced CO2 sorption and selectivity by functionalization of a NbO-type metal-organic framework with polarized benzothiadiazole moieties
• Authors of publication: Chengling Song; Yabing He; Bin Li; Yajing Ling; Hailong Wang; Yunlong Feng; Rajamani Krishna; Banglin Chen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12105
• a: 18.819 ± 0.004 Å
• b: 18.819 ± 0.004 Å
• c: 38.603 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11840 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No