Information card for entry 4032493

Structure parameters

• Chemical name: 5,10,15,20-tetrakis((4-bromophenyl)thio)-2,3,7,8,12,13,17,18-octaethylporphyrin
• Formula: C60 H58 Br4 N4 S4
• Calculated formula: C60 H58 Br4 N4 S4
• Title of publication: Synthesis of a Family of Highly Substituted Porphyrin Thioethers via Nitro Displacement in 2,3,7,8,12,13,17,18-Octaethyl-5,10,15,20-tetranitroporphyrin.
• Authors of publication: Kielmann, Marc; Flanagan, Keith J.; Norvaiša, Karolis; Intrieri, Daniela; Senge, Mathias O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 10
• Pages of publication: 5122 - 5134
• a: 19.0974 ± 0.0009 Å
• b: 19.0974 ± 0.0009 Å
• c: 8.3204 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3034.5 ± 0.2 ų
• Cell temperature: 100.02 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No