Information card for entry 7116794

Structure parameters

• Formula: C50 H62 B Cu F4 N4 O2
• Calculated formula: C50 H62 B Cu F4 N4 O2
• SMILES: c1[n+](c2C(C)=[O][Cu](=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)Oc2n1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-]
• 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: 10.373 ± 0.005 Å
• b: 18.414 ± 0.005 Å
• c: 26.739 ± 0.005 Å
• α: 96.931 ± 0.005°
• β: 91.874 ± 0.005°
• γ: 102.56 ± 0.005°
• Cell volume: 4940 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.1924
• 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