Information card for entry 7218123

Structure parameters

• Formula: C44 H60 N2 O2 S2
• Calculated formula: C44 H60 N2 O2 S2
• SMILES: c12ccccc1SC(=CC1=C([O-])C(=Cc3[n+](c4ccccc4s3)CCCCCCCCCCCC)C1=O)N2CCCCCCCCCCCC
• 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: 7.8143 ± 0.0005 Å
• b: 9.4382 ± 0.0006 Å
• c: 15.2024 ± 0.001 Å
• α: 77.742 ± 0.001°
• β: 76.215 ± 0.001°
• γ: 66.063 ± 0.001°
• Cell volume: 986.79 ± 0.11 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: 0.0711
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No