Information card for entry 4032494

Structure parameters

• Chemical name: 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis(phenylthio)porphyrin
• Formula: C60 H62 N4 S4
• Calculated formula: C60 H62 N4 S4
• SMILES: [nH]1c2=C(c3nc(=C(c4[nH]c(C(=c5nc(C(=c1c(c2CC)CC)Sc1ccccc1)c(c5CC)CC)Sc1ccccc1)c(c4CC)CC)Sc1ccccc1)c(c3CC)CC)Sc1ccccc1
• 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: 8.947 ± 0.0005 Å
• b: 55.603 ± 0.003 Å
• c: 20.6784 ± 0.001 Å
• α: 90°
• β: 91.7016 ± 0.0015°
• γ: 90°
• Cell volume: 10282.6 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No