Information card for entry 4131140

Structure parameters

• Formula: C18 H18 Br2 Co N4
• Calculated formula: C18 H18 Br2 Co N4
• SMILES: C1c2cccc[n]2[Co]23([N]1(Cc1cccc[n]21)Cc1cccc[n]31)Br.[Br-]
• 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: 12.626 ± 0.004 Å
• b: 12.626 ± 0.004 Å
• c: 12.626 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2012.8 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No