Information card for entry 4078764

Structure parameters

• Formula: C38 H54 Br N5 Ni
• Calculated formula: C38 H54 Br N5 Ni
• SMILES: [Ni](Br)(=C1N(C=CN1C(C)C)C(C)C)(=C1N(C=CN1C(C)C)C(C)C)c1ccc(N(C)C)cc1.c1ccccc1.c1ccccc1
• Title of publication: C‒Br Activation of Aryl Bromides at Ni0(NHC)2: Stoichiometric Reactions, Catalytic Application in Suzuki‒Miyaura Cross-Coupling, and Catalyst Degradation
• Authors of publication: Zell, Thomas; Fischer, Peter; Schmidt, David; Radius, Udo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5065
• a: 19.215 ± 0.004 Å
• b: 9.0535 ± 0.0018 Å
• c: 23.233 ± 0.005 Å
• α: 90°
• β: 108.52 ± 0.03°
• γ: 90°
• Cell volume: 3832.4 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0647
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No