Information card for entry 7040711

Structure parameters

• Formula: C19 H12 B F2 N5 O0 S
• Calculated formula: C19 H12 B F2 N5 S
• SMILES: S1C2N(c3ccccc13)[B](F)(F)[n]1c(Nc3ccccc3)nccc1C=2C#N
• Title of publication: Benzothiazole-pyrimidine-based BODIPY analogues: promising luminophores with fluorescence sensing and imaging ability and asymmetrization-induced solid-state emission.
• Authors of publication: Wang, Xiaoqing; Liu, Qingsong; Qi, Fen; Li, Lin; Yu, Hai-Dong; Liu, Zhipeng; Huang, Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17274 - 17280
• a: 7.1001 ± 0.0006 Å
• b: 41.434 ± 0.003 Å
• c: 11.4739 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3375.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1622
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No