Information card for entry 1542415

Structure parameters

• Formula: C19 H19 Br2 Fe N3 Ni
• Calculated formula: C19 H17 Br2 Fe N3 Ni
• SMILES: Br[Ni]1(Br)[n]2ccccc2Cn2[n]1c(cc2)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: (Ferrocenylpyrazolyl)nickel(ii)-catalysed ethylene oligomerisation
• Authors of publication: Obuah, Collins; Jordaan, Johan H. L.; Darkwa, James
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 4814
• a: 14.1412 ± 0.0004 Å
• b: 9.6921 ± 0.0003 Å
• c: 13.6154 ± 0.0004 Å
• α: 90°
• β: 93.23 ± 0.001°
• γ: 90°
• Cell volume: 1863.13 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No