Information card for entry 4084554

Structure parameters

• Common name: [NiBr2{ImDiPP(EtSPh)}2]
• Formula: C46 H56 Br2 N4 Ni S2
• Calculated formula: C46 H56 Br2 N4 Ni S2
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1C(=[Ni](=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)CCSc2ccccc2)(Br)Br)N(C=C1)CCSc1ccccc1
• 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: 11.5158 ± 0.0002 Å
• b: 13.6489 ± 0.0004 Å
• c: 14.3381 ± 0.0004 Å
• α: 90°
• β: 106.614 ± 0.002°
• γ: 90°
• Cell volume: 2159.55 ± 0.1 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: 0.0412
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No