Information card for entry 4131136

Structure parameters

• Formula: C22 H24 B2 Co F8 N6
• Calculated formula: C22 H24 B2 Co F8 N6
• SMILES: [Co]123([N](Cc4cccc[n]24)(Cc2[n]1cccc2)Cc1[n]3cccc1)[N]#CC.[B](F)(F)(F)[F-].CC#N.[B](F)(F)(F)[F-]
• Title of publication: Relaxation Dynamics of Identical Trigonal Bipyramidal Cobalt Molecules with Different Local Symmetries and Packing Arrangements: Magnetostructural Correlations and ab inito Calculations.
• Authors of publication: Woods, Toby J.; Ballesteros-Rivas, María F; Gómez-Coca, Silvia; Ruiz, Eliseo; Dunbar, Kim R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 50
• Pages of publication: 16407 - 16416
• a: 18.536 ± 0.012 Å
• b: 10.609 ± 0.007 Å
• c: 14.294 ± 0.009 Å
• α: 90°
• β: 110.734 ± 0.007°
• γ: 90°
• Cell volume: 2629 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0381
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No