Information card for entry 4131139

Structure parameters

• Formula: C18 H18 Br2 Co N4 O2
• Calculated formula: C18 H18 Br1.99933 Co N4 O2
• 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: 11.7529 ± 0.0004 Å
• b: 15.0871 ± 0.0005 Å
• c: 20.3 ± 0.0007 Å
• α: 90.776 ± 0.001°
• β: 102.873 ± 0.001°
• γ: 110.796 ± 0.001°
• Cell volume: 3263.46 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No