Information card for entry 4085412

Structure parameters

• Formula: C15 H19 Br N2 Ni
• Calculated formula: C15 H19 Br N2 Ni
• SMILES: Br[Ni]1234(=C5N(C=CN5CC=C)CC=C)[cH]5[c]4([cH]3[cH]2[cH]15)C
• Title of publication: Synthesis, Structure, and Solution Dynamic Behavior of Nickel Complexes Bearing a 1,3-Diallyl-Substituted NHC Ligand
• Authors of publication: Włodarska, Agata; Kozioł, Andrzej; Dranka, Maciej; Gryff-Keller, Adam; Szczeciński, Przemysław; Jurkowski, Jakub; Pietrzykowski, Antoni
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 577
• a: 11.99221 ± 0.0002 Å
• b: 16.0882 ± 0.0002 Å
• c: 15.8008 ± 0.0003 Å
• α: 90°
• β: 92.4415 ± 0.0015°
• γ: 90°
• Cell volume: 3045.73 ± 0.09 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0417
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No