Information card for entry 7027061

Structure parameters

• Chemical name: 2,3,7,8,12,13-Hexabromo-17,18-diethyl-22,24-dihydro- 5,10,15,20-tetraphenylporphyrin ditrifluoroacetate
• Formula: C54 H36 Br6 Cl6 F6 N4 O4
• Calculated formula: C54 H34 Br6 Cl6 F6 N4 O4
• 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: 15.803 ± 0.009 Å
• b: 19.024 ± 0.005 Å
• c: 19.652 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5908 ± 5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No