Information card for entry 4089040

Structure parameters

• Formula: C38 H45 Cl1.06 I0.94 N3 Pd
• Calculated formula: C38 H45 Cl1.0553 I0.9447 N3 Pd
• 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: 9.537 ± 0.002 Å
• b: 24.824 ± 0.003 Å
• c: 15.418 ± 0.002 Å
• α: 90°
• β: 100.47 ± 0.02°
• γ: 90°
• Cell volume: 3589.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0247
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No