Information card for entry 1517951

Structure parameters

• Formula: C252 H276 Co4 F36 N48 P6
• Calculated formula: C252 H276 Co4 F36 N48 P6
• SMILES: [Co]12345[n]6nn(CC78CC9CC(C7)CC(C8)C9)cc6c6[n]1cc(cc6)c1ccc(cc1)c1ccc6[n]([Co]789([n]%10nn(cc6%10)CC6%10CC%11CC(C6)CC(C%10)C%11)[n]6nn(CC%10%11CC%12CC(C%10)CC(C%11)C%12)cc6c6[n]7cc(cc6)c6ccc(cc6)c6c[n]7[Co]%10%11([n]%12nn(cc%12c7cc6)CC67CC%12CC(C6)CC(C7)C%12)([n]6nn(cc6c6[n]%10cc(c7ccc(c%10ccc([n]4c%10)c4[n]2nn(CC2%10CC%12CC(C2)CC(C%10)C%12)c4)cc7)cc6)CC24CC6CC(C2)CC(C4)C6)[n]2nn(CC46CC7CC(C4)CC(C6)C7)cc2c2[n]%11cc(cc2)c2ccc(cc2)c2c[n]4[Co]67([n]%10nn(cc%10c%10[n]6cc(c6ccc(c%11ccc([n]5c%11)c5[n]3nn(CC3%11CC%12CC(C3)CC(C%11)C%12)c5)cc6)cc%10)CC35CC6CC(C3)CC(C5)C6)([n]3nn(CC56CC%10CC(C5)CC(C6)C%10)cc3c3[n]7cc(cc3)c3ccc(cc3)c3c[n]9c(cc3)c3[n]8nn(c3)CC35CC6CC(C3)CC(C5)C6)[n]3nn(cc3c4cc2)CC23CC4CC(C2)CC(C3)C4)c1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Non-equilibrium cobalt(iii) “click” capsules
• Authors of publication: Symmers, P. R.; Burke, M. J.; August, D. P.; Thomson, P. I. T.; Nichol, G. S.; Warren, M. R.; Campbell, C. J.; Lusby, P. J.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 756
• a: 30.5162 ± 0.0006 Å
• b: 30.5162 ± 0.0006 Å
• c: 71.022 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 57278 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.1218
• Weighted residual factors for significantly intense reflections: 0.3268
• Weighted residual factors for all reflections included in the refinement: 0.3455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.553
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No