Information card for entry 4080949

Structure parameters

• Formula: C43 H56 N2 Pd
• Calculated formula: C43 H56 N2 Pd
• SMILES: [Pd]12(C3C=CC=C3)([C](=[CH2]1)(C2)C)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.c1(ccccc1)C
• Title of publication: Synthesis, Properties, and Reactivity of Palladium and Nickel NHC Complexes Supported by Combinations of Allyl, Cyclopentadienyl, and Indenyl Ligands
• Authors of publication: Bielinski, Elizabeth A.; Dai, Wei; Guard, Louise M.; Hazari, Nilay; Takase, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4025
• a: 10.1993 ± 0.0002 Å
• b: 12.3405 ± 0.0003 Å
• c: 15.3944 ± 0.0011 Å
• α: 106.757 ± 0.007°
• β: 96.156 ± 0.007°
• γ: 91.899 ± 0.007°
• Cell volume: 1840.45 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No