Information card for entry 4127507

Structure parameters

• Formula: C150 H170 Cu6 F24 N6 P16
• Calculated formula: C150 H170 Cu6 F24 N6 P16
• SMILES: C(#[N]C(C)(C)C)[Cu]123[H]4[Cu]53([P](C[P@@]3(CCCC[P@@](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)[Cu]453C#[N]C(C)(C)C)c1ccccc1)(c1ccccc1)c1ccccc1)[P@](C[P]2(c1ccccc1)c1ccccc1)(CCCC[P@@]1(C[P](c2ccccc2)(c2ccccc2)[Cu]23(C#[N]C(C)(C)C)[H]4[Cu]513[P](C[P@]1(CCCC[P@](C[P]2(c2ccccc2)c2ccccc2)(c2ccccc2)[CuH]451C#[N]C(C)(C)C)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].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: 14.838 ± 0.005 Å
• b: 16.122 ± 0.005 Å
• c: 20.858 ± 0.006 Å
• α: 102.267 ± 0.004°
• β: 91.596 ± 0.004°
• γ: 108.174 ± 0.006°
• Cell volume: 4609 ± 2 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No