Information card for entry 1546416

Structure parameters

• Formula: C41 H43 Br N2 Ni O2
• Calculated formula: C41 H43 Br N2 Ni O2
• SMILES: Br[Ni]1([N](=C2C(=[N]1c1c(cc(cc1C)C)C)c1c3c2cccc3ccc1)c1c(C)cc(cc1C)C)c1c(OC)cccc1.O1CCCC1
• Title of publication: Evaluation of an external initiating Ni(ii) diimine catalyst for electron-deficient π-conjugated polymers
• Authors of publication: Pollit, Adam A.; Obhi, Nimrat K.; Lough, Alan J.; Seferos, Dwight S.
• Journal of publication: Polym. Chem.
• Year of publication: 2017
• a: 10.2766 ± 0.0016 Å
• b: 16.387 ± 0.003 Å
• c: 21.498 ± 0.003 Å
• α: 90°
• β: 92.547 ± 0.005°
• γ: 90°
• Cell volume: 3616.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1391
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No