Information card for entry 4084555

Structure parameters

• Common name: [NiBr2{ImDiPP(nBu)}2]
• Formula: C38 H56 Br2 N4 Ni
• Calculated formula: C38 H56 Br2 N4 Ni
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)CCCC)=[Ni](Br)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)CCCC)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: 8.2708 ± 0.0002 Å
• b: 15.4886 ± 0.0005 Å
• c: 16.6429 ± 0.0005 Å
• α: 90°
• β: 115.648 ± 0.002°
• γ: 90°
• Cell volume: 1921.94 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No