Information card for entry 4080953

Structure parameters

• Formula: C36 H43 Cl N2 Pd
• Calculated formula: C36 H43 Cl N2 Pd
• SMILES: Cl[Pd]1234([cH]5[cH]1[c]12[c]3(cccc1)[cH]45)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(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: 9.874 ± 0.003 Å
• b: 19.308 ± 0.004 Å
• c: 17.316 ± 0.003 Å
• α: 90°
• β: 105.32 ± 0.03°
• γ: 90°
• Cell volume: 3183.9 ± 1.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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 all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No