Information card for entry 1529428

Structure parameters

• Chemical name: 5-{4-[Rhenium(I)tricarbonyl(3-picoline)-4-methyl-2,2?-bipyridine- 4?-carboxyamidyl]phenyl}-10,15,20-triphenylporphyrinatozinc(II) hexafluorophosphate
• Formula: C67.5 H49 Cl5 F6 N8 O4 P Re Zn
• Calculated formula: C67.5 H49 Cl5 F6 N8 O4 P Re Zn
• Title of publication: Comparison of rhenium‒porphyrin dyads for CO2photoreduction: photocatalytic studies and charge separation dynamics studied by time-resolved IR spectroscopy
• Authors of publication: Windle, Christopher D.; George, Michael W.; Perutz, Robin N.; Summers, Peter A.; Sun, Xue Zhong; Whitwood, Adrian C.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 6847
• a: 12.9474 ± 0.0005 Å
• b: 15.8804 ± 0.0005 Å
• c: 17.3277 ± 0.0006 Å
• α: 98.752 ± 0.003°
• β: 92.264 ± 0.003°
• γ: 106.821 ± 0.003°
• Cell volume: 3357.4 ± 0.2 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No