Information card for entry 7203250

Structure parameters

• Common name: 5,10,15,20-Tetrakis(5'-methyl-2'-thienyl)porphyrin bis(trifluoroacetate)
• Formula: C44 H32 F6 N4 O4 S4
• Calculated formula: C44 H32 F6 N4 O4 S4
• Title of publication: Origin of the bathochromically shifted optical spectra of meso-tetrathien-2'- and 3'-ylporphyrins as compared to meso-tetraphenylporphyrin.
• Authors of publication: Brückner, Christian; Foss, Paul C. D.; Sullivan, James O.; Pelto, Ryan; Zeller, Matthias; Birge, Robert R.; Crundwell, Guy
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 2402 - 2412
• a: 16.2521 ± 0.0007 Å
• b: 16.252 Å
• c: 15.5357 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4103.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No