Information card for entry 4130300

Structure parameters

• Chemical name: [Cu(dmp)(PPh2Pr)2(PF6)]
• Formula: C44 H46 Cu F6 N2 P3
• Calculated formula: C44 H46 Cu F6 N2 P3
• SMILES: c1(ccc2ccc3ccc(C)[n]4c3c2[n]1[Cu]4([P](c1ccccc1)(c1ccccc1)CCC)[P](CCC)(c1ccccc1)c1ccccc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Photocatalytic CO2 Reduction Using Cu(I) Photosensitizers with a Fe(II) Catalyst.
• Authors of publication: Takeda, Hiroyuki; Ohashi, Kenji; Sekine, Akiko; Ishitani, Osamu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4354 - 4357
• a: 9.6839 ± 0.00018 Å
• b: 15.3663 ± 0.0003 Å
• c: 27.7105 ± 0.0005 Å
• α: 90°
• β: 96.276 ± 0.0007°
• γ: 90°
• Cell volume: 4098.77 ± 0.13 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No