Information card for entry 4032495

Structure parameters

• Chemical name: 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis(pyridin-2-ylthio)porphyrin
• Formula: C56 H58 N8 S4
• Calculated formula: C56 H58 N8 S4
• SMILES: S(C1=c2[nH]c(=C(Sc3ncccc3)c3nc(=C(Sc4ncccc4)c4[nH]c(c(CC)c4CC)C(=c4nc1c(c4CC)CC)Sc1ncccc1)c(c3CC)CC)c(c2CC)CC)c1ncccc1
• 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: 8.7585 ± 0.0005 Å
• b: 23.2617 ± 0.0014 Å
• c: 24.6838 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5029 ± 0.5 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No