Information card for entry 7711280

Structure parameters

• Formula: C380 H414 B15 Cl Co8 F60 N76 O43
• Calculated formula: C356 H288 B11 Cl Co8 F44 N76 O4
• Title of publication: Disentangling contributions to guest binding inside a coordination cage host: analysis of a set of isomeric guests with differing polarities
• Authors of publication: Mozaceanu, Cristina; Solea, Atena B.; Taylor, Christopher; Sudittapong, Burin; Ward, Michael D.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 32.85293 ± 0.00012 Å
• b: 30.18243 ± 0.0001 Å
• c: 40.21139 ± 0.00014 Å
• α: 90°
• β: 95.6471 ± 0.0003°
• γ: 90°
• Cell volume: 39679.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No