Information card for entry 4333639

Structure parameters

• Chemical name: trans-bis(pyridine)-(N,N'-ethylene-bis(acetylacetoniminato)) -cobalt(iii) bromide ethanol solvate
• Formula: C24 H36 Br Co N4 O4
• Calculated formula: C24 H36 Br Co N4 O4
• SMILES: [Br-].[Co]123([n]4ccccc4)([n]4ccccc4)OC(=CC(=[N]2CC[N]3=C(C)C=C(O1)C)C)C.CO.OC
• Title of publication: Axial Ligand Exchange of N-heterocyclic Cobalt(III) Schiff Base Complexes: Molecular Structure and NMR Solution Dynamics
• Authors of publication: Lisa M. Manus; Robert J. Holbrook; Tulay A. Atesin; Marie C. Heffern; Allison S. Harney; Amanda L. Eckermann; Thomas J. Meade
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1069 - 1076
• a: 23.538 ± 0.005 Å
• b: 14.372 ± 0.003 Å
• c: 15.616 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5282.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.14 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No