Information card for entry 7115336

Structure parameters

• Common name: thia-meso-anthriporphyrin
• Chemical name: 5,20-diphenyl-10,15-ditolyl-24-thia-9,10-anthriporphyrin
• Formula: C57 H40 Cl2 N2 S
• Calculated formula: C57 H40 Cl2 N2 S
• SMILES: s1c2=C(c3nc(=C(c4c5c(c(C(=c6nc(C(=c1cc2)c1ccc(cc1)C)cc6)c1ccccc1)c1c4cccc1)cccc5)c1ccccc1)cc3)c1ccc(cc1)C.C(Cl)Cl
• Title of publication: The effect of pi-conjugation in the macrocyclic ring on the photophysical properties of a series of thiaaceneporphyrinoids
• Authors of publication: Young Mo Sung; Bartosz Szyszko; Radomir Mysliborski; Marcin Stepien; Juwon Oh; Minjung Son; Lechoslaw Latos-Grazynski; Dongho Kim
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 8367
• a: 9.9886 ± 0.0002 Å
• b: 13.324 ± 0.0003 Å
• c: 16.9907 ± 0.0004 Å
• α: 91.846 ± 0.002°
• β: 100.777 ± 0.002°
• γ: 102.672 ± 0.002°
• Cell volume: 2160.93 ± 0.09 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: 0.0733
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No