Information card for entry 4517541

Structure parameters

• Formula: C50 H26 Br8 F12 N4 O2
• Calculated formula: C50 H26 Br8 F12 N4 O2
• Title of publication: Facile Supramolecular Engineering of Porphyrin cis Tautomers: The Case of β-Octabromo-<i>meso</i>-tetraarylporphyrins.
• Authors of publication: Thomas, Kolle E.; Slebodnick, Carla; Ghosh, Abhik
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 8893 - 8901
• a: 36.7959 ± 0.0004 Å
• b: 10.19901 ± 0.00008 Å
• c: 30.7172 ± 0.0003 Å
• α: 90°
• β: 112.85 ± 0.0011°
• γ: 90°
• Cell volume: 10623 ± 0.2 ų
• Cell temperature: 99.99 ± 0.11 K
• Ambient diffraction temperature: 99.99 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No