Information card for entry 1562358

Structure parameters

• Formula: C70 H52 Br2 N2 Ni
• Calculated formula: C70 H52 Br2 N2 Ni
• SMILES: [Ni]1(Br)(Br)[N](=C2C(=[N]1c1c(cc(cc1C)C)C(c1cc3c(cc1)cccc3)c1cc3c(cc1)cccc3)c1c3c2cccc3ccc1)c1c(cc(cc1C)C)C(c1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2
• Title of publication: Suppression of chain transfer via a restricted rotation effect of dibenzosuberyl substituents in polymerization catalysis
• Authors of publication: Dai, Shengyu; Li, Gen; Lu, Weiqing; Liao, Yudan; Fan, Weigang
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 22
• Pages of publication: 3240 - 3249
• a: 17.6855 ± 0.0016 Å
• b: 19.5147 ± 0.0018 Å
• c: 21.7741 ± 0.0019 Å
• α: 66.138 ± 0.001°
• β: 87.031 ± 0.003°
• γ: 70.111 ± 0.002°
• Cell volume: 6430.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2212
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.2321
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No