Information card for entry 7157425

Structure parameters

• Chemical name: 7,8,17,18-tetrakis(trifluoromethyl)-5,10,15,20-tetraphenylporphyrin toluene solvate
• Formula: C55 H34 F12 N4
• Calculated formula: C55 H34 F12 N4
• Title of publication: Free-base porphyrins with localized NH protons. Can substituents alone stabilize the elusive cis tautomer?
• Authors of publication: Thomas, Kolle E.; Conradie, Jeanet; Beavers, Christine M.; Ghosh, Abhik
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 2861 - 2865
• a: 31.975 ± 0.004 Å
• b: 7.5139 ± 0.001 Å
• c: 20.464 ± 0.003 Å
• α: 90°
• β: 115.609 ± 0.002°
• γ: 90°
• Cell volume: 4433.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.081
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No