Information card for entry 7003538

Structure parameters

• Formula: C84 H123 Co N3 O3
• Calculated formula: C84 H123 Co N3 O3
• SMILES: [Co]123(Oc4c(cc(cc4N1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1N2c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N3c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Effect of the substituents on the spin coupling between iminosemiquinone π-radicals mediated by diamagnetic metal ions: l.s. Co(iii) vs Ga(iii)
• Authors of publication: Chaudhuri, Phalguni; Wagner, Rita; Pieper, Ulrich; Biswas, Biplab; Weyhermüller, Thomas
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 10
• Pages of publication: 1286 - 1288
• a: 16.1355 ± 0.0004 Å
• b: 14.5516 ± 0.0004 Å
• c: 34.0664 ± 0.0008 Å
• α: 90°
• β: 97.77 ± 0.01°
• γ: 90°
• Cell volume: 7925.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0674
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No