Information card for entry 4121789

Structure parameters

• Formula: C46 H26 Br2 F6 N2 Ni
• Calculated formula: C46 H26 Br2 F6 N2 Ni
• SMILES: Br[Ni]1([N](c2cccc3cccc(c23)c2ccc(cc2)C(F)(F)F)=C2C(=[N]1c1cccc3cccc(c13)c1ccc(cc1)C(F)(F)F)c1c3c2cccc3ccc1)Br
• Title of publication: Secondary Alkene Insertion and Precision Chain-Walking: A New Route to Semicrystalline "Polyethylene" from α-Olefins by Combining Two Rare Catalytic Events.
• Authors of publication: Vaidya, Tulaza; Klimovica, Kristine; LaPointe, Anne M.; Keresztes, Ivan; Lobkovsky, Emil B.; Daugulis, Olafs; Coates, Geoffrey W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 20
• Pages of publication: 7213 - 7216
• a: 10.3696 ± 0.0006 Å
• b: 15.7167 ± 0.0007 Å
• c: 23.6257 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3850.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No