Information card for entry 7115337

Structure parameters

• Common name: thia-m-benzi
• Chemical name: 6,21-diphenyl-11,16-di-p-tolil-24-thia-m-benziporphyrin
• Formula: C49 H36 Cl2 N2 S
• Calculated formula: C49 H36 Cl2 N2 S
• 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: 15.054 ± 0.003 Å
• b: 16.56 ± 0.003 Å
• c: 15.22 ± 0.003 Å
• α: 90°
• β: 96.87 ± 0.03°
• γ: 90°
• Cell volume: 3767 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1284
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No