Information card for entry 7218124

Structure parameters

• Formula: C48 H68 N2 O2 S2
• Calculated formula: C48 H68 N2 O2 S2
• SMILES: C1(=CC2=C([O-])C(=Cc3[n+](c4ccccc4s3)CCCCCCCCCCCCCC)C2=O)Sc2c(cccc2)N1CCCCCCCCCCCCCC
• 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: 7.7725 ± 0.0007 Å
• b: 9.4508 ± 0.0009 Å
• c: 16.2932 ± 0.0016 Å
• α: 90.218 ± 0.002°
• β: 97.616 ± 0.002°
• γ: 113.987 ± 0.002°
• Cell volume: 1081.63 ± 0.18 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: 0.068
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No