Information card for entry 4131141

Structure parameters

• Formula: C18 H18 Co I2 N4
• Calculated formula: C18 H18 Co I2 N4
• SMILES: [I-].I[Co]123[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1
• 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: 9.571 ± 0.0014 Å
• b: 14.259 ± 0.002 Å
• c: 16.834 ± 0.003 Å
• α: 114.841 ± 0.002°
• β: 100.24 ± 0.002°
• γ: 91.62 ± 0.002°
• Cell volume: 2037.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No