Information card for entry 4518185

Structure parameters

• Formula: C68 H56 Cl2 Cu2 F8 O2 P4
• Calculated formula: C68 H56 Cl2 Cu2 F8 O2 P4
• SMILES: [Cu]123([Cu]4([Cl]1)([Cl]2)[P](c1c([P]4(c2ccc(F)cc2)c2ccc(F)cc2)cccc1)(c1ccc(F)cc1)c1ccc(F)cc1)[P](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccccc1[P]3(c1ccc(F)cc1)c1ccc(F)cc1.O1CCCC1.O1CCCC1
• Title of publication: Multifaceted Substrate‒Ligand Interactions Promote the Copper-Catalyzed Hydroboration of Benzylidenecyclobutanes and Related Compounds
• Authors of publication: Kang, Taeho; Erbay, Tuğçe G.; Xu, Kane L.; Gallego, Gary M.; Burtea, Alexander; Nair, Sajiv K.; Patman, Ryan L.; Zhou, Ru; Sutton, Scott C.; McAlpine, Indrawan J.; Liu, Peng; Engle, Keary M.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 13075 - 13083
• a: 13.3478 ± 0.0009 Å
• b: 14.062 ± 0.0009 Å
• c: 17.8249 ± 0.0012 Å
• α: 90.177 ± 0.002°
• β: 93.026 ± 0.002°
• γ: 114.592 ± 0.002°
• Cell volume: 3036.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No