Information card for entry 7218118

Structure parameters

• Formula: C42 H56 N2 O2 S2
• Calculated formula: C42 H56 N2 O2 S2
• SMILES: c12ccccc1sc(C=C1C(=O)C(C=C3N(c4ccccc4S3)CCCCCCCCCCC)=C1[O-])[n+]2CCCCCCCCCCC
• Title of publication: Effects of alkyl chain substitution on the crystal structure of benzothiazole-derived squarylium dyes
• Authors of publication: Ueji, Kan; Ichimura, Shuhei; Tamaki, Yoshinori; Miyamura, Kazuo
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 10139
• a: 9.366 ± 0.003 Å
• b: 14.783 ± 0.005 Å
• c: 15.276 ± 0.005 Å
• α: 113.609 ± 0.005°
• β: 100.615 ± 0.006°
• γ: 92.18 ± 0.005°
• Cell volume: 1890.1 ± 1.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.1171
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No