Information card for entry 7027066

Structure parameters

• Chemical name: 2,3,7,8-Tetrabromo-12,13,17,18-tetraethylporphyrin di trifluoroacetate
• Formula: C60 H54 Br4 Cl6 F6 N4 O6
• Calculated formula: C60 H44 Br4 Cl6 F5.94 N4 O6
• Title of publication: Non-planar porphyrins with mixed substituent pattern: bromination and formylation of ethyl-substituted tetraphenylporphyrins and tetraalkylporphyrins
• Authors of publication: Senge, Mathias O.; Gerstung, Vanessa; Ruhlandt-Senge, Karin; Runge, Steffen; Lehmann, Ingo
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 4187
• a: 16.859 ± 0.006 Å
• b: 19.71 ± 0.011 Å
• c: 20.042 ± 0.007 Å
• α: 90°
• β: 103.27 ± 0.03°
• γ: 90°
• Cell volume: 6482 ± 5 ų
• Cell temperature: 129 ± 2 K
• Ambient diffraction temperature: 129 ± 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: 0.1394
• Residual factor for significantly intense reflections: 0.1008
• Weighted residual factors for significantly intense reflections: 0.2428
• Weighted residual factors for all reflections included in the refinement: 0.272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No