Information card for entry 4084545

Structure parameters

• Common name: [(ImH)DiPP(C2OMe)]2[NiCl4]
• Formula: C36 H54 Cl4 N4 Ni O2
• Calculated formula: C36 H54 Cl4 N4 Ni O2
• SMILES: [Ni](Cl)(Cl)([Cl-])[Cl-].c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)CCOC.c1n(cc[n+]1c1c(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: 17.955 ± 0.0006 Å
• b: 12.989 ± 0.0003 Å
• c: 18.4366 ± 0.0007 Å
• α: 90°
• β: 111.238 ± 0.001°
• γ: 90°
• Cell volume: 4007.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1143
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No