Information card for entry 4088534

Structure parameters

• Formula: C56 H56 Br4 N4 Ni2 O2
• Calculated formula: C56 H56 Br4 N4 Ni2 O2
• SMILES: c1cccc2[n]1[Ni]1(Br)([N](=C2C)c2cccc3cccc(c4cc(C)cc(C)c4)c23)[Br][Ni]2([n]3ccccc3C(C)=[N]2c2cccc3cccc(c4cc(C)cc(C)c4)c23)([Br]1)Br.C(=O)(C)C.C(=O)(C)C
• Title of publication: Synthesis of Branched Polyethylene with “Half-Sandwich” Pyridine-Imine Nickel Complexes
• Authors of publication: Chen, Zhou; Allen, Kate E.; White, Peter S.; Daugulis, Olafs; Brookhart, Maurice
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1756
• a: 9.5363 ± 0.0004 Å
• b: 10.2016 ± 0.0004 Å
• c: 14.0506 ± 0.0006 Å
• α: 96.9349 ± 0.0016°
• β: 97.0991 ± 0.0017°
• γ: 107.722 ± 0.0016°
• Cell volume: 1273.81 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No