Information card for entry 4339365

Structure parameters

• Formula: C27 H28 Br2 Ni O P2
• Calculated formula: C27 H28 Br2 Ni O P2
• SMILES: [Ni]1(Br)(Br)[P]2(C=C(C(=C2)C)C)c2cccc3c2Oc2c(C3(C)C)cccc2[P]21C=C(C(=C2)C)C
• Title of publication: Synthesis, X-ray, and electronic structures of a new nickel dibromide complex. Activity in the regioselective catalyzed dimerization of ethylene into 1-butene.
• Authors of publication: Mora, Guilhem; van Zutphen, Steven; Klemps, Christian; Ricard, Louis; Jean, Yves; Le Floch, Pascal
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 10365 - 10371
• a: 10.519 ± 0.001 Å
• b: 18.028 ± 0.001 Å
• c: 13.746 ± 0.001 Å
• α: 90°
• β: 92.89 ± 0.001°
• γ: 90°
• Cell volume: 2603.4 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0488
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No