Information card for entry 4030120

Structure parameters

• Chemical name: 2,4-Dimethoxy-3-methyl-6,11,16,21-tetraphenyl- 24-thiabenziporphyrin
• Formula: C52 H43 N2 O2 S
• Calculated formula: C49 H36 N2 O2 S
• SMILES: c1c2c(OC)c(C)c(OC)c1C(c1ccccc1)=c1nc(cc1)C(c1ccccc1)=C1SC(C=C1)=C(c1ccccc1)c1nc(cc1)=C2c1ccccc1
• Title of publication: Synthesis and metalation of dimethoxybenziporphyrins, thiabenziporphyrins, and dibenziporphyrins.
• Authors of publication: Fosu, Stacy C.; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11061 - 11074
• a: 13.0557 ± 0.0004 Å
• b: 13.3816 ± 0.0004 Å
• c: 13.8875 ± 0.0004 Å
• α: 117.991 ± 0.001°
• β: 107.05 ± 0.001°
• γ: 92.902 ± 0.001°
• Cell volume: 1996.69 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No