Information card for entry 1571184

Structure parameters

• Formula: C86 H72 Br2 N2 Ni
• Calculated formula: C86 H72 Br2 N2 Ni
• SMILES: Br[Ni]1(Br)[N](=C2C(=[N]1c1c(cc(cc1C1CCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)c1c3c2cccc3ccc1)c1c(cc(cc1C1CCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
• Title of publication: High-performance polyethylene elastomers using a hybrid steric approach in α-diimine nickel precatalysts
• Authors of publication: Saeed, Hassan; Mahmood, Qaiser; Yuan, Rongyan; Wang, Yizhou; Zou, Song; Tahir, Kainat Fatima; Ma, Yanping; Liang, Tongling; Sun, Wen-Hua
• Journal of publication: Polymer Chemistry
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 1437 - 1452
• a: 20.98915 ± 0.00015 Å
• b: 17.36611 ± 0.00009 Å
• c: 20.56133 ± 0.00013 Å
• α: 90°
• β: 110.078 ± 0.0008°
• γ: 90°
• Cell volume: 7039.14 ± 0.08 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.2423
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No