Information card for entry 7229655

Structure parameters

• Chemical name: (MeN?N)NiBr2
• Formula: C45 H42 Br2 N2 Ni
• Calculated formula: C45 H42 Br2 N2 Ni
• SMILES: [Ni]1(Br)(Br)[N](=C(C(=[N]1c1c(cccc1C)C)C)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1
• Title of publication: Ligand steric effects on α-diimine nickel catalyzed ethylene and 1-hexene polymerization
• Authors of publication: Sun, Jinlong; Wang, Fuzhou; Li, Weimin; Chen, Min
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 87
• Pages of publication: 55051
• a: 9.1819 ± 0.0009 Å
• b: 23.1568 ± 0.0019 Å
• c: 19.0157 ± 0.0016 Å
• α: 90°
• β: 101.497 ± 0.003°
• γ: 90°
• Cell volume: 3962.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.2249
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.2199
• Weighted residual factors for all reflections included in the refinement: 0.2418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No