Information card for entry 7116793

Structure parameters

• Formula: C50 H61 Cu N4 O2
• Calculated formula: C50 H61 Cu N4 O2
• SMILES: C1(N(C([O-])=C(C(=O)C)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Cu]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: IMes-acac: hybrid combination of diaminocarbene and acetylacetonato sub-units into a new anionic ambidentate NHC ligand
• Authors of publication: Vincent Cesar; Valentina Mallardo; Adela Nano; Georges Dahm; Noel Lugan; Guy Lavigne; Stephane Bellemin-Laponnaz
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5271
• a: 19.5203 ± 0.0011 Å
• b: 11.1949 ± 0.0006 Å
• c: 20.5166 ± 0.0013 Å
• α: 90°
• β: 99.303 ± 0.003°
• γ: 90°
• Cell volume: 4424.5 ± 0.4 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: 0.0495
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No