Information card for entry 1518988

Structure parameters

• Common name: Pd(SIPr)2
• Chemical name: Bis(N,N'-bis(2,6-diisopropylphenyl)-2-imidazolidinylidene)palladium
• Formula: C54 H76 N4 Pd
• Calculated formula: C54 H76 N4 Pd
• SMILES: [Pd](=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 12.889 ± 0.003 Å
• b: 27.082 ± 0.007 Å
• c: 14.073 ± 0.004 Å
• α: 90°
• β: 92.483 ± 0.004°
• γ: 90°
• Cell volume: 4908 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• 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: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No