Information card for entry 4084553

Structure parameters

• Common name: [NiBr2{ImMes(EtOPh)}2]
• Formula: C40 H44 Br2 N4 Ni O2
• Calculated formula: C40 H44 Br2 N4 Ni O2
• SMILES: [Ni](=C1N(C=CN1c1c(cc(cc1C)C)C)CCOc1ccccc1)(=C1N(C=CN1c1c(cc(cc1C)C)C)CCOc1ccccc1)(Br)Br
• Title of publication: Bis(ether-functionalized NHC) Nickel(II) Complexes,TranstoCisIsomerization Triggered by Water Coordination, and Catalytic Ethylene Oligomerization
• Authors of publication: Hameury, Sophie; de Frémont, Pierre; Breuil, Pierre-Alain R.; Olivier-Bourbigou, Hélène; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2183
• a: 10.97 ± 0.005 Å
• b: 12.359 ± 0.005 Å
• c: 15.435 ± 0.005 Å
• α: 112.669 ± 0.005°
• β: 92.71 ± 0.005°
• γ: 95.164 ± 0.005°
• Cell volume: 1915.5 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No