Information card for entry 1542416

Structure parameters

• Formula: C20 H19 Br2 Fe N3 Ni
• Calculated formula: C20 H19 Br2 Fe N3 Ni
• SMILES: Br[Ni]1(Br)[n]2n(c(cc2[c]23[Fe]456789%10([cH]%11[cH]7[cH]6[cH]5[cH]4%11)[cH]2[cH]8[cH]9[cH]3%10)C)Cc2[n]1cccc2
• 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: 14.2482 ± 0.0003 Å
• b: 9.8031 ± 0.0002 Å
• c: 14.1378 ± 0.0003 Å
• α: 90°
• β: 96.793 ± 0.001°
• γ: 90°
• Cell volume: 1960.86 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 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: 0.051
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No