Information card for entry 1548651

Structure parameters

• Formula: C250.5 H168.5 B5 Co6 F41 N47 O21.25 S7
• Calculated formula: C247.5 H168.5 B5 Co6 F32 N47 O12.25 S4
• SMILES: [Co]12345[n]6cccc7ccc8ccc([n]1c8c67)C=[N]2c1ccc(N2c6ccc([N]7[Co]89%10([n]%11cccc%12ccc%13ccc([n]8c%13c%11%12)C=[N]9c8ccc(N9c%11ccc([N]%12[Co]%13%14%15([n]%16cccc%17ccc%18ccc([n]%13c%18c%16%17)C=%12)[n]%12cccc%13ccc%16ccc([n]%14c%16c%12%13)C=[N]%15c%12ccc(N(c%13ccc([N]%14[Co]%15%16%17([n]%18cccc%19ccc%20ccc([n]%15c%20c%18%19)C=[N]%16c%15ccc(N(c%16ccc([N]%18[Co]%19%20%21([n]%22cccc%23ccc%24ccc([n]%19c%24c%22%23)C=[N]%20c%19ccc2cc%19)[n]2cccc%19ccc%20ccc([n]%21c%20c2%19)C=%18)cc%16)c2ccc([N]%16[Co]%18%19%20([n]%21cccc%22ccc%23ccc([n]%18c%23c%21%22)C=[N]%19c%18ccc9cc%18)[n]9cccc%18ccc%19ccc([n]%20c%19c9%18)C=%16)cc2)cc%15)[n]2cccc9ccc%15ccc([n]%17c%15c29)C=%14)cc%13)c2ccc([N]5=Cc5[n]4c4c(ccc9ccc[n]3c49)cc5)cc2)cc%12)cc%11)cc8)[n]2cccc3ccc4c([n]%10c(cc4)C=7)c23)cc6)cc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O(C(C)C)C(C)C.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Quantified structural speciation in self-sorted CoII6L₄ cage systems.
• Authors of publication: Rizzuto, Felix J.; Kieffer, Marion; Nitschke, Jonathan R.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1925 - 1930
• a: 21.2508 ± 0.0003 Å
• b: 21.6182 ± 0.0002 Å
• c: 39.5929 ± 0.0004 Å
• α: 93.208 ± 0.001°
• β: 101.624 ± 0.001°
• γ: 118.521 ± 0.001°
• Cell volume: 15407.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.27
• Weighted residual factors for all reflections included in the refinement: 0.2782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No