Information card for entry 1565816

Structure parameters

• Formula: C77 H80 Cl4 Co2 N8
• Calculated formula: C77 H80 Cl4 Co2 N8
• SMILES: [Co]12(Cl)[n]3c4=Cc5n1c(C=c1[n]2c(c(c1CC)CC)c1ccc2c6ccc(c7n8[Co]9(Cl)[n]%10c(c%11ccc%12c%13ccc(c3c(c4CC)CC)cc%13[nH]c%12c%11)c(c(c%10=Cc3[n]9c(c(c3CC)CC)=Cc8c(c7CC)CC)CC)CC)cc6[nH]c2c1)c(c5CC)CC.ClCCl
• Title of publication: Kinetic trapping of a cobalt(ii) metallocage using a carbazole-containing expanded carbaporphyrinoid ligand
• Authors of publication: Zhou, Weinan; Sarma, Tridib; Su, Yonghuan; Lei, Chuanhu; Sessler, Jonathan L.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 692 - 697
• a: 28.3373 ± 0.0006 Å
• b: 14.5574 ± 0.0003 Å
• c: 20.3283 ± 0.0005 Å
• α: 90°
• β: 100.895 ± 0.001°
• γ: 90°
• Cell volume: 8234.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No