Information card for entry 7711278

Structure parameters

• Chemical name: DMWMS_2v2_340_B20
• Formula: C385 H404 B15.5 Cl0.5 Co8 F62 N76 O33
• Calculated formula: C352 H272 B12.5 Cl0.5 Co8 F50 N76
• 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: 32.92731 ± 0.00007 Å
• b: 30.26746 ± 0.00006 Å
• c: 39.97143 ± 0.00008 Å
• α: 90°
• β: 96.2059 ± 0.00017°
• γ: 90°
• Cell volume: 39603.1 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0677
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No