Information card for entry 4127509

Structure parameters

• Formula: C49 H52 Cu2 F12 N4 P6
• Calculated formula: C49 H52 Cu2 F12 N4 P6
• SMILES: [Cu]1([P](C[P@]2([Cu]([P@](CCC2)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)([N]#CC)[N]#CC)c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Synergistic Cu₂ Catalysts for Formic Acid Dehydrogenation.
• Authors of publication: Nakajima, Takayuki; Kamiryo, Yoshia; Kishimoto, Masayo; Imai, Kaho; Nakamae, Kanako; Ura, Yasuyuki; Tanase, Tomoaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8732 - 8736
• a: 15.87 ± 0.003 Å
• b: 16.613 ± 0.003 Å
• c: 21.508 ± 0.004 Å
• α: 90°
• β: 102.508 ± 0.002°
• γ: 90°
• Cell volume: 5536 ± 1.8 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No