Information card for entry 4340835

Structure parameters

• Chemical name: (1,3-bis(2,6-di-iso-propylphenyl)imidazol-2-ylidene) (5,5'-dimethyl-2,2'-dipyridylamine) copper hexafluorophosphate
• Formula: C39 H49 Cu F6 N5 P
• Calculated formula: C39 H49 Cu F6 N5 P
• SMILES: [Cu]1([n]2c(Nc3ccc(c[n]13)C)ccc(c2)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: NHC Copper(I) Complexes Bearing Dipyridylamine Ligands: Synthesis, Structural, and Photoluminescent Studies.
• Authors of publication: Marion, Ronan; Sguerra, Fabien; Di Meo, Florent; Sauvageot, Elodie; Lohier, Jean-François; Daniellou, Richard; Renaud, Jean-Luc; Linares, Mathieu; Hamel, Matthieu; Gaillard, Sylvain
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9181 - 9191
• a: 11.9827 ± 0.0003 Å
• b: 21.4892 ± 0.0006 Å
• c: 16.945 ± 0.0005 Å
• α: 90°
• β: 105.117 ± 0.001°
• γ: 90°
• Cell volume: 4212.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No