Information card for entry 4038419

Structure parameters

• Chemical name: 2,7,12,17-tetraethyl-3,8,13,18-tetraisopropyl-5,10,15,20-tetraphenylporphyrin dication chlorine salt
• Formula: C64 H72 Cl2 N4
• Calculated formula: C64 H72 Cl2 N4
• Title of publication: Targeted Synthesis of Regioisomerically Pure Dodecasubstituted Type I Porphyrins through the Exploitation of Peri-interactions.
• Authors of publication: Kielmann, Marc; Flanagan, Keith J.; Senge, Mathias O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 27.1155 ± 0.0007 Å
• b: 27.1155 ± 0.0007 Å
• c: 27.1155 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19936.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.2016
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No