Information card for entry 7116907

Structure parameters

• Formula: C64 H82 N8 S8
• Calculated formula: C64 H82 N8 S8
• Title of publication: 1,4,8,11,15,18,22,25-Alkylsulfanyl phthalocyanines: effect of macrocycle distortion on spectroscopic and packing properties
• Authors of publication: Yunus Zorlu; Ufuk Kumru; Umit Isci; Burcin Divrik; Erwann Jeanneau; Florian Albrieux; Yavuz Dede; Vefa Ahsen; Fabienne Dumoulin
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6580
• a: 22.6217 ± 0.0004 Å
• b: 22.6217 ± 0.0004 Å
• c: 22.6217 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11576.5 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections: 0.1917
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No