Information card for entry 7160486

Structure parameters

• Formula: C79 H96 Br4 Cl N5
• Calculated formula: C79 H96 Br4 Cl N5
• 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: 10.0551 ± 0.0003 Å
• b: 19.2736 ± 0.0006 Å
• c: 22.0454 ± 0.0006 Å
• α: 79.138 ± 0.002°
• β: 89.814 ± 0.002°
• γ: 75.745 ± 0.003°
• Cell volume: 4062.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1869
• Residual factor for significantly intense reflections: 0.1428
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.2718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.4129 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No