Information card for entry 7109989

Structure parameters

• Formula: C27 H39 Cl2 Cu N2
• Calculated formula: C27 H39 Cl2 Cu N2
• SMILES: [Cu](Cl)[Cl-].N1(C=[N+](CC1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: A general synthetic route to [Cu(X)(NHC)] (NHC = N-heterocyclic carbene, X = Cl, Br, I) complexes
• Authors of publication: Orlando Santoro; Alba Collado; Alexandra M. Z. Slawin; Steven P. Nolan; Catherine S. J. Cazin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10483
• a: 14.746 ± 0.004 Å
• b: 19.91 ± 0.004 Å
• c: 19.522 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5732 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 0.726
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No