Information card for entry 7218122

Structure parameters

• Formula: C40 H52 N2 O2 S2
• Calculated formula: C40 H52 N2 O2 S2
• SMILES: c12ccccc1sc(C=C1C(=O)C(C=C3N(c4ccccc4S3)CCCCCCCCCC)=C1[O-])[n+]2CCCCCCCCCC
• 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: 9.3051 ± 0.0006 Å
• b: 14.0599 ± 0.0009 Å
• c: 14.9553 ± 0.0009 Å
• α: 80.646 ± 0.001°
• β: 75.132 ± 0.001°
• γ: 72.905 ± 0.001°
• Cell volume: 1799.5 ± 0.2 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: 0.0779
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No