Information card for entry 7218125

Structure parameters

• Formula: C52 H76 N2 O2 S2
• Calculated formula: C52 H76 N2 O2 S2
• SMILES: c12ccccc1SC(=CC1=C([O-])C(=Cc3[n+](c4ccccc4s3)CCCCCCCCCCCCCCCC)C1=O)N2CCCCCCCCCCCCCCCC
• 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: 7.772 ± 0.002 Å
• b: 9.476 ± 0.003 Å
• c: 17.514 ± 0.005 Å
• α: 89.954 ± 0.005°
• β: 89.316 ± 0.006°
• γ: 66.055 ± 0.006°
• Cell volume: 1178.8 ± 0.6 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: 0.2059
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.2262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No