Information card for entry 4089045

Structure parameters

• Formula: C38 H44 Cl I2 N3 Pd
• Calculated formula: C38 H44 Cl I2 N3 Pd
• SMILES: I[Pd](I)([n]1cccc(Cl)c1)c1n(c([n+](c1)c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Abnormal-NHC Palladium(II) Complexes: Rational Synthesis, Structural Elucidation, and Catalytic Activity
• Authors of publication: Rottschäfer, Dennis; Schürmann, Christian J.; Lamm, Jan-Hendrik; Paesch, Alexander N.; Neumann, Beate; Ghadwal, Rajendra S.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 19
• Pages of publication: 3421
• a: 9.2753 ± 0.0003 Å
• b: 11.7753 ± 0.0003 Å
• c: 18.6313 ± 0.0005 Å
• α: 102.384 ± 0.002°
• β: 97.461 ± 0.002°
• γ: 103.547 ± 0.002°
• Cell volume: 1897.19 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No