Information card for entry 7030343

Structure parameters

• Formula: C20 H23 Br N4 Ni
• Calculated formula: C20 H23 Br N4 Ni
• SMILES: Br[Ni]12=C3N(C(C)C)C=CN3c3ccccc3N1c1ccccc1[N]2(C)C
• Title of publication: [CNN]-pincer nickel(ii) complexes of N-heterocyclic carbene (NHC): synthesis and catalysis of the Kumada reaction of unactivated C-Cl bonds.
• Authors of publication: Sun, Yunqiang; Li, Xiaoyan; Sun, Hongjian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 25
• Pages of publication: 9410 - 9413
• a: 19.216 ± 0.006 Å
• b: 10.729 ± 0.004 Å
• c: 9.506 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1959.8 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No