Information card for entry 4131567

Structure parameters

• Common name: TpMes CoCl
• Chemical name: Cobalt Trispyrazolylmesitylborate chloride
• Formula: C36 H40 B Cl Co N6
• Calculated formula: C36 H40 B Cl Co N6
• SMILES: [Co]12(Cl)[n]3n(ccc3c3c(cc(cc3C)C)C)[BH](n3[n]1c(cc3)c1c(cc(cc1C)C)C)n1[n]2c(c2c(cc(cc2C)C)C)cc1
• Title of publication: Highly Stereoselective Heterogeneous Diene Polymerization by Co-MFU-4l: A Single-Site Catalyst Prepared by Cation Exchange.
• Authors of publication: Dubey, Romain J.-C.; Comito, Robert J.; Wu, Zhenwei; Zhang, Guanghui; Rieth, Adam J.; Hendon, Christopher H.; Miller, Jeffrey T.; Dincă, Mircea
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12664 - 12669
• a: 9.16 ± 0.0018 Å
• b: 10.94 ± 0.002 Å
• c: 17.452 ± 0.004 Å
• α: 102.47 ± 0.03°
• β: 97.46 ± 0.03°
• γ: 95.07 ± 0.03°
• Cell volume: 1680.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No