Information card for entry 4132325

Structure parameters

• Formula: C50 H52 Br2 N2 Ni
• Calculated formula: C50 H52 Br2 N2 Ni
• SMILES: Br[Ni]1(Br)[N](c2c(C(c3ccccc3)(C)C)cc(cc2)C(C)(C)C)=C2C(=[N]1c1ccc(cc1C(c1ccccc1)(C)C)C(C)(C)C)c1cccc3cccc2c13
• Title of publication: Synthesis of Semicrystalline Polyolefin Materials: Precision Methyl Branching via Stereoretentive Chain Walking.
• Authors of publication: Vaccarello, David N.; O'Connor, Kyle S; Iacono, Pasquale; Rose, Jeffrey M.; Cherian, Anna E.; Coates, Geoffrey W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6208 - 6211
• a: 9.04574 ± 0.00005 Å
• b: 25.29692 ± 0.00013 Å
• c: 19.03833 ± 0.00011 Å
• α: 90°
• β: 103.191 ± 0.0005°
• γ: 90°
• Cell volume: 4241.58 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No