Information card for entry 7012563

Structure parameters

• Formula: C22 H28 Co2 N12 O2
• Calculated formula: C22 H28 Co2 N12 O2
• SMILES: [Co]123(n4[n]5[Co]67([n]8n3c3C(=[N]2CCCC[N]1=C(c4nc5C(=[N]7CCCC[N]6=C(c8n3)C)C)C)C)N=C=O)N=C=O
• Title of publication: Dicobalt(ii) complexes of a triazolate-containing Schiff-base macrocycle: synthesis, structure and magnetism
• Authors of publication: Beckmann, Udo; Brooker, Sally; Depree, Craig V.; Ewing, Janna D.; Moubaraki, Boujemaa; Murray, Keith S.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 1308
• a: 13.286 ± 0.005 Å
• b: 15.836 ± 0.006 Å
• c: 13.262 ± 0.005 Å
• α: 90°
• β: 114.294 ± 0.004°
• γ: 90°
• Cell volume: 2543.2 ± 1.7 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No