Information card for entry 7027064

Structure parameters

• Chemical name: 2,3,7,8,12,13-Hexabromo-17,18-diethyl- 5,10,15,20-tetraphenylporphyrin
• Formula: C50 H36 Br6 Cl4 N4
• Calculated formula: C50 H36 Br6 Cl4 N4
• 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: 13.299 ± 0.003 Å
• b: 17.047 ± 0.004 Å
• c: 22.967 ± 0.005 Å
• α: 100.051 ± 0.018°
• β: 90.482 ± 0.019°
• γ: 106.561 ± 0.017°
• Cell volume: 4905 ± 2 ų
• Cell temperature: 129 ± 2 K
• Ambient diffraction temperature: 129 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No