Information card for entry 4080955

Structure parameters

• Formula: C45 H50 N2 Pd
• Calculated formula: C45 H50 N2 Pd
• SMILES: [Pd]13(C4C=Cc5c4cccc5)([CH]4=[CH]1c1c(cccc1)C34)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)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: 9.9773 ± 0.0002 Å
• b: 10.0536 ± 0.0002 Å
• c: 19.3006 ± 0.0014 Å
• α: 88.003 ± 0.006°
• β: 85.385 ± 0.006°
• γ: 69.369 ± 0.005°
• Cell volume: 1805.92 ± 0.15 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: 0.053
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No