Information card for entry 4518531

Structure parameters

• Formula: C54 H52 Cl4 Co F N3
• Calculated formula: C54 H52 Cl4 Co F N3
• SMILES: [Co]12(Cl)(Cl)[N](c3c(cc(cc3F)C(c3ccccc3)c3ccccc3)C(c3ccccc3)c3ccccc3)=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C.ClCCl
• Title of publication: Enhancing Ethylene Polymerization of <i>NNN</i>-Cobalt(II) Precatalysts Adorned with a Fluoro-substituent.
• Authors of publication: Bariashir, Chantsalnyam; Zhang, Randi; Vignesh, Arumugam; Ma, Yanping; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 4448 - 4460
• a: 10.1335 ± 0.0003 Å
• b: 29.5446 ± 0.0006 Å
• c: 16.6587 ± 0.0004 Å
• α: 90°
• β: 106.065 ± 0.003°
• γ: 90°
• Cell volume: 4792.7 ± 0.2 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0217
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No