Information card for entry 4130630

Structure parameters

• Formula: C96 H84 B6 Co2 F24 N18
• Calculated formula: C84 H66 B6 Co2 F24 N12
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1cccc2c3ccc4c[n]3[Co]356([n]12)[n]1ccccc1c1ccc(c[n]51)c1cc(c(cc1C)c1ccc2[n]([Co]57([n]8ccccc8c8[n]5cc(c5c(cc4c(c5)C)C)cc8)([n]4ccccc24)[n]2ccccc2c2[n]7cc(c4c(cc(c5ccc(c7cccc[n]37)[n]6c5)c(c4)C)C)cc2)c1)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Orthogonal Selection and Fixing of Coordination Self-Assembly Pathways for Robust Metallo-organic Ensemble Construction.
• Authors of publication: Burke, Michael J.; Nichol, Gary S.; Lusby, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 29
• Pages of publication: 9308 - 9315
• a: 17.3577 ± 0.0003 Å
• b: 17.3577 ± 0.0003 Å
• c: 104.263 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27204.8 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No