Information card for entry 1547496

Structure parameters

• Formula: C58 H52 Br2 N2 Ni
• Calculated formula: C58 H52 Br2 N2 Ni
• SMILES: Br[Ni]1(Br)[N](=C2C(=[N]1c1c(cccc1CC)CC)c1c3c2cccc3ccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1
• Title of publication: Ultra-high molecular weight elastomeric polyethylene using an electronically and sterically enhanced nickel catalyst
• Authors of publication: Mahmood, Qaiser; Zemg, Yanning; Yue, Erlin; Solan, Gregory; Liang, Tongling; Sun, Wen Hua
• Journal of publication: Polym. Chem.
• Year of publication: 2017
• a: 10.452 ± 0.002 Å
• b: 19.191 ± 0.004 Å
• c: 12.944 ± 0.003 Å
• α: 90°
• β: 91.09 ± 0.03°
• γ: 90°
• Cell volume: 2595.9 ± 0.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No