Information card for entry 4131568

Structure parameters

• Common name: TpMes CoAllyl
• Chemical name: Cobalt Trispyrazolylmesitylborate allyl
• Formula: C39 H45 B Co N6
• Calculated formula: C39 H45 B Co N6
• SMILES: [Co]1234([n]5n([BH](n6[n]1c(c1c(cc(cc1C)C)C)cc6)n1[n]2c(c2c(cc(cc2C)C)C)cc1)ccc5c1c(cc(cc1C)C)C)[CH2]=[CH]3C4
• 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: 9.0038 ± 0.0014 Å
• b: 11.3166 ± 0.0017 Å
• c: 17.839 ± 0.003 Å
• α: 103.802 ± 0.003°
• β: 95.013 ± 0.003°
• γ: 94.018 ± 0.003°
• Cell volume: 1750.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No