Information card for entry 7123572

Structure parameters

• Common name: alpha-(PhS)8PcSi(OMe)2
• Chemical name: alpha-(phenylthio)8phthalocyaninatosilicon dimethoxide
• Formula: C82 H54 N8 O2 S8 Si
• Calculated formula: C82 H54 N8 O2 S8 Si
• Title of publication: Cationic axial ligands on sulfur substituted silicon(iv) phthalocyanines: improved hydrophilicity and exceptionally red-shifted absorption into the NIR region
• Authors of publication: Furuyama, Taniyuki; Ishii, Takashi; Ieda, Naoya; Maeda, Hajime; Segi, Masahito; Uchiyama, Masanobu; Nakagawa, Hidehiko
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.3066 ± 0.0004 Å
• b: 17.3214 ± 0.0006 Å
• c: 15.9077 ± 0.0005 Å
• α: 90°
• β: 99.594 ± 0.001°
• γ: 90°
• Cell volume: 3343.58 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0791
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No