Information card for entry 4084548

Structure parameters

• Common name: [NiBr2{ImDiPP(EtOMe)}2]
• Formula: C36 H52 Br2 N4 Ni O2
• Calculated formula: C36 H52 Br2 N4 Ni O2
• SMILES: Br[Ni](Br)(=C1N(C=CN1CCOC)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)CCOC
• 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: 28.4313 ± 0.0003 Å
• b: 8.0358 ± 0.0001 Å
• c: 16.2437 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3711.17 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No