Information card for entry 7160487

Structure parameters

• Formula: C51 H39 Br4 F3 N4 O8 S
• Calculated formula: C51 H39 Br4 F3 N4 O8 S
• Title of publication: Steric factors controlling regioselective and efficient <i>N</i>-methylation of β-tetrabromoporphyrins.
• Authors of publication: Suzuki, Wataru; Tanaka, Futo; Kizuki, Yusuke; Inoue, Ryo; Agou, Tomohiro; Umeyama, Tomokazu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 19
• Pages of publication: 4686 - 4693
• a: 12.1008 ± 0.0004 Å
• b: 26.9189 ± 0.0009 Å
• c: 18.3963 ± 0.0009 Å
• α: 90°
• β: 92.902 ± 0.003°
• γ: 90°
• Cell volume: 5984.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.207
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2485
• Weighted residual factors for all reflections included in the refinement: 0.2951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.4129 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No