Information card for entry 4333638

Structure parameters

• Chemical name: trans-bis(ammine)-(N,N'-ethylene-bis(acetylacetoniminato)) -cobalt(iii) tetraphenylborate
• Formula: C36 H44 B Co N4 O2
• Calculated formula: C36 H44 B Co N4 O2
• SMILES: [Co]123(OC(=CC(=[N]2CC[N]3=C(C)C=C(O1)C)C)C)([NH3])[NH3].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.4323 ± 0.0005 Å
• b: 17.3432 ± 0.0007 Å
• c: 15.4529 ± 0.0006 Å
• α: 90°
• β: 93.308 ± 0.002°
• γ: 90°
• Cell volume: 3326.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No