Information card for entry 7240089

Structure parameters

• Formula: C36 H28 Cl2 F12 N6 P2 Ru
• Calculated formula: C36 H28 Cl2 F12 N6 P2 Ru
• SMILES: [Ru]123([n]4ccccc4c4[n]1c(ccc4)c1[n]2cccc1)([n]1c(ccc2c1cccc2)c1[n]3c2c(cc1)cccc2)[N]#CC.ClCCl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: The visible-light-driven transfer hydrogenation of nicotinamide cofactors with a robust ruthenium complex photocatalyst
• Authors of publication: Dong, Wenjin; Tang, Jie; Zhao, Lijun; Chen, Fushan; Deng, Li; Xian, Mo
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 7
• Pages of publication: 2279 - 2287
• a: 12.8944 ± 0.0011 Å
• b: 12.8937 ± 0.0011 Å
• c: 12.963 ± 0.0012 Å
• α: 82.985 ± 0.002°
• β: 66.987 ± 0.001°
• γ: 88.659 ± 0.002°
• Cell volume: 1968.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1263
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2296
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No