Information card for entry 1547494

Structure parameters

• Formula: C56 H48 Br2 N2 Ni
• Calculated formula: C56 H48 Br2 N2 Ni
• SMILES: Br[Ni]1(Br)[N](c2c(C(c3ccccc3)c3ccccc3)cc(C(C)(C)C)cc2C(c2ccccc2)c2ccccc2)=C2C(=[N]1c1c(cccc1C)C)c1cccc3cccc2c13
• 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: 12.777 ± 0.003 Å
• b: 19.699 ± 0.004 Å
• c: 18.981 ± 0.004 Å
• α: 90°
• β: 106.55 ± 0.03°
• γ: 90°
• Cell volume: 4579.5 ± 1.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0486
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No