Information card for entry 2230844

Structure parameters

• Chemical name: {Bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}{tris[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}cobalt(II)
• Formula: C25 H23 B2 Co F15 N10
• Calculated formula: C25 H23 B2 Co F15 N10
• SMILES: [Co]123([n]4n(c(cc4C(F)(F)F)C)[BH](n4[n]1c(C(F)(F)F)cc4C)n1[n]2c(C(F)(F)F)cc1C)[n]1n(c(cc1C(F)(F)F)C)[BH2]n1[n]3c(C(F)(F)F)cc1C
• Title of publication: A second monoclinic polymorph of {bis[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}{tris[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]borato}cobalt(II): a structure containing a B—H···Co agostic interaction
• Authors of publication: Stibrany, Robert T.; Potenza, Joseph A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m911 - m912
• a: 18.593 ± 0.002 Å
• b: 12.1167 ± 0.0013 Å
• c: 30.72 ± 0.003 Å
• α: 90°
• β: 102.721 ± 0.002°
• γ: 90°
• Cell volume: 6750.9 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes