Information card for entry 7123279

Structure parameters

• Formula: C60 H85 Br N4 O2 Pd
• Calculated formula: C60 H85 Br N4 O2 Pd
• 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: 12.352 ± 0.0002 Å
• b: 21.7347 ± 0.0004 Å
• c: 21.4568 ± 0.0004 Å
• α: 90°
• β: 91.0258 ± 0.0015°
• γ: 90°
• Cell volume: 5759.52 ± 0.18 ų
• Cell temperature: 102.7 ± 0.9 K
• Ambient diffraction temperature: 102.7 ± 0.9 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: 0.0427
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No