Information card for entry 4131137

Structure parameters

• Formula: C18 H18 Cl2 Co N4 O2
• Calculated formula: C18 H18 Cl1.99967 Co N4 O2.00067
• 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: 11.591 ± 0.003 Å
• b: 15.037 ± 0.004 Å
• c: 19.998 ± 0.005 Å
• α: 90.464 ± 0.003°
• β: 103.773 ± 0.003°
• γ: 111.089 ± 0.003°
• Cell volume: 3141.6 ± 1.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0949
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No