Information card for entry 7218119

Structure parameters

• Formula: C34 H40 N2 O2 S2
• Calculated formula: C34 H40 N2 O2 S2
• SMILES: c12ccccc1SC(=CC1=C([O-])C(=Cc3[n+](c4ccccc4s3)CCCCCCC)C1=O)N2CCCCCCC
• 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: 10.636 ± 0.003 Å
• b: 9.486 ± 0.003 Å
• c: 15.273 ± 0.004 Å
• α: 90°
• β: 104.878 ± 0.005°
• γ: 90°
• Cell volume: 1489.3 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1477
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 0.705
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No