Information card for entry 4032496

Structure parameters

• Chemical name: 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis(naphthyl-2-ylthio)porphyrin and 2,3,7,8,12,13,17,18-octaethyl-10,15,20-tri(naphthyl-2-ylthio)- 5-thiolporphyrin
• Formula: C74 H68.8 N4 S4
• Calculated formula: C74 H68.8 N4 S4
• SMILES: c12=C(c3nc(=C(c4c(c(c(C(=c5c(c(c(n5)C(=c(c(c1CC)CC)[nH]2)Sc1ccc2ccccc2c1)CC)CC)Sc1ccc2ccccc2c1)[nH]4)CC)CC)Sc1cc2ccccc2cc1)c(c3CC)CC)Sc1ccc2ccccc2c1.c12=C(c3nc(=C(c4c(c(c(C(=c5c(c(c(n5)C(=c(c(c1CC)CC)[nH]2)Sc1ccc2ccccc2c1)CC)CC)Sc1ccc2ccccc2c1)[nH]4)CC)CC)Sc1cc2ccccc2cc1)c(c3CC)CC)Sc1ccc2ccccc2c1.c12=C(c3nc(=C(c4c(c(c(C(=c5c(c(c(n5)C(=c(c(c1CC)CC)[nH]2)Sc1ccc2ccccc2c1)CC)CC)Sc1ccc2ccccc2c1)[nH]4)CC)CC)Sc1cc2ccccc2cc1)c(c3CC)CC)Sc1ccc2ccccc2c1.c12=C(c3nc(=C(c4c(c(c(C(=c5c(c(c(n5)C(=c(c(c1CC)CC)[nH]2)Sc1ccc2ccccc2c1)CC)CC)Sc1ccc2ccccc2c1)[nH]4)CC)CC)Sc1cc2ccccc2cc1)c(c3CC)CC)Sc1ccc2ccccc2c1.c12=C(c3nc(=C(c4c(c(c(C(=c5c(c(c(n5)C(=c(c(c1CC)CC)[nH]2)Sc1ccc2ccccc2c1)CC)CC)Sc1ccc2ccccc2c1)[nH]4)CC)CC)Sc1cc2ccccc2cc1)c(c3CC)CC)S
• 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: 14.405 ± 0.0005 Å
• b: 29.2714 ± 0.0009 Å
• c: 15.847 ± 0.0005 Å
• α: 90°
• β: 97.683 ± 0.002°
• γ: 90°
• Cell volume: 6622 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No