Information card for entry 7228871

Structure parameters

• Formula: C21 H13 N O S
• Calculated formula: C21 H13 N O S
• SMILES: n1c(sc2c1cccc2)c1c(O)ccc(c1)C#Cc1ccccc1
• Title of publication: Planar 2-(2-hydroxyphenyl)benzothiazole-based dyes functionalized via triple bonds as exceedingly efficient solid-state fluorophores
• Authors of publication: Niu , Yahui; Xu, Longfei; Wang, Qin; Wu, Haoran; Zhang, Yanrong
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 4.5363 ± 0.0004 Å
• b: 10.125 ± 0.0008 Å
• c: 34.375 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1578.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No