Information card for entry 7044017

Structure parameters

• Formula: C35 H46 Br N3
• Calculated formula: C35 H46 Br N3
• SMILES: [Br-].n1(c([n+](cc1)c1c(cccc1C(C)C)C(C)C)c1ccc(N(C)C)cc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Nickel-Catalysed Direct C2-Arylation of N-Heterocyclic Carbene
• Authors of publication: Ghadwal, Rajendra S.; Ho, Nga Kim; Neumann, Beate; Stammler, Georg; Menezes da Silva, Vitor Hugo; Watanabe, Daniel; Braga, Ataualpa A. C.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.07979 ± 0.00011 Å
• b: 26.6494 ± 0.0004 Å
• c: 13.52664 ± 0.00016 Å
• α: 90°
• β: 95.0975 ± 0.0011°
• γ: 90°
• Cell volume: 3260.11 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No