Information card for entry 7056474

Structure parameters

• Formula: C25 H17 N O S
• Calculated formula: C25 H17 N O S
• SMILES: n1c(sc2c1cccc2)c1c(O)cc(c(c1)c1ccccc1)c1ccccc1
• Title of publication: Experimental and DFT studies of disubstituted 2-(2-hydroxyphenyl)benzothiazole-based fluorophores synthesized by Suzuki coupling
• Authors of publication: Niu , Yahui; Wang, Qin; Wu, Haoran; wang, Yuxiu; Zhang, Yanrong
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 9796 - 9805
• a: 9.913 ± 0.0008 Å
• b: 10.2709 ± 0.0009 Å
• c: 10.8021 ± 0.0009 Å
• α: 78.383 ± 0.001°
• β: 71.218 ± 0.002°
• γ: 67.638 ± 0.001°
• Cell volume: 959.04 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.066
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No