Information card for entry 4134975

Structure parameters

• Formula: C39 H34 Al Cu F15 N2 O2 P
• Calculated formula: C39 H34 Al Cu F15 N2 O2 P
• SMILES: [Cu](=C1N(c2ccccc2)C=CN1P(=[O][Al](OC(C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C(C)(C)C)C(C)(C)C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Rotation-Triggered Transmetalation on a Heterobimetallic Cu/Al <i>N</i>-Phosphine-Oxide-Substituted Imidazolylidene Complex.
• Authors of publication: Asada, Takahiro; Hoshimoto, Yoichi; Ogoshi, Sensuke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 21
• Pages of publication: 9772 - 9784
• a: 12.4894 ± 0.0002 Å
• b: 19.8533 ± 0.0003 Å
• c: 19.8687 ± 0.0004 Å
• α: 90°
• β: 104.524 ± 0.002°
• γ: 90°
• Cell volume: 4769.12 ± 0.15 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 8
• 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: 0.0513
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0194
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No