Information card for entry 4080954

Structure parameters

• Formula: C40 H50 N2 Pd
• Calculated formula: C40 H50 N2 Pd
• SMILES: [Pd]12(=C3N(c4c(cccc4C(C)C)C(C)C)C=CN3c3c(cccc3C(C)C)C(C)C)([CH2]=[C]1(C2)C)C1C=Cc2c1cccc2
• 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: 10.651 ± 0.0007 Å
• b: 19.7236 ± 0.0013 Å
• c: 17.6747 ± 0.0013 Å
• α: 90°
• β: 101.956 ± 0.008°
• γ: 90°
• Cell volume: 3632.5 ± 0.4 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No