Information card for entry 1565815

Structure parameters

• Formula: C81 H92 Cl8 N8 O3 Zn2
• Calculated formula: C81 H92 Cl8 N8 O3 Zn2
• SMILES: [Zn]12(Cl)[n]3c4c(c(c3=Cc3n1c(c(c3CC)CC)C=c1[n]2c(c(c1CC)CC)c1ccc2c3ccc(cc3[nH]c2c1)c1n2[Zn]3(Cl)[n]5c(=Cc2c(c1CC)CC)c(c(c5C=c1[n]3c(c(c1CC)CC)c1ccc2c3ccc4cc3[nH]c2c1)CC)CC)CC)CC.ClC(Cl)Cl.ClC(Cl)Cl.OC.OC.OC
• 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: 28.535 ± 0.006 Å
• b: 13.861 ± 0.003 Å
• c: 20.682 ± 0.004 Å
• α: 90°
• β: 101.36 ± 0.03°
• γ: 90°
• Cell volume: 8020 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• 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: 0.105
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2829
• Weighted residual factors for all reflections included in the refinement: 0.3013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No