Information card for entry 7123277

Structure parameters

• Formula: C54 H72 I2 N4 Pd2
• Calculated formula: C54 H72 I2 N4 Pd2
• Title of publication: Dihalogen-bridged NHC-palladium(I) dimers: synthesis, characterisation and applications in cross-coupling reactions
• Authors of publication: Goossen, Lukas J.; Pirkl, Nico; Del Grosso , Alessandro; Mallick, Bert; Doppiu, Angelino
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 26.6817 ± 0.0012 Å
• b: 10.4999 ± 0.0007 Å
• c: 20.369 ± 0.0012 Å
• α: 90°
• β: 107.883 ± 0.006°
• γ: 90°
• Cell volume: 5430.8 ± 0.6 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No