Information card for entry 1518987

Structure parameters

• Common name: Pd(IPr*)(PCy3)
• Chemical name: (N,N'-bis(2,6‒bis(diphenylmethyl)-4-methylphenyl)imidazol-2-ylidene)(tricyclohexylphosphine) palladium
• Formula: C93 H95 N2 P Pd
• Calculated formula: C93 H95 N2 P Pd
• SMILES: [Pd]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Palladium(0) NHC complexes: a new avenue to highly efficient phosphorescence
• Authors of publication: Henwood, Adam F.; Lesieur, Mathieu; Bansal, Ashu K.; Lemaur, Vincent; Beljonne, David; Thompson, David G.; Graham, Duncan; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.; Cazin, Catherine S. J.; Zysman-Colman, Eli
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 3248
• a: 14.1659 ± 0.0008 Å
• b: 25.5435 ± 0.0014 Å
• c: 20.2558 ± 0.0015 Å
• α: 90°
• β: 95.695 ± 0.007°
• γ: 90°
• Cell volume: 7293.3 ± 0.8 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No