Information card for entry 4329869

Structure parameters

• Formula: C16 H11 F6 N5 O3 P Re
• Calculated formula: C16 H11 F6 N5 O3 P Re
• SMILES: c1cncc2c3cncc[n]3[Re](C#[O])(C#[O])(C#[O])([n]12)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Proton-Coupled Electron Transfer between 4-Cyanophenol and Photoexcited Rhenium(I) Complexes with Different Protonatable Sites
• Authors of publication: Catherine Bronner; Oliver S. Wenger
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8275 - 8283
• a: 43.064 ± 0.0013 Å
• b: 9.73 ± 0.0003 Å
• c: 20.615 ± 0.0006 Å
• α: 90°
• β: 114.571 ± 0.002°
• γ: 90°
• Cell volume: 7855.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No