Information card for entry 7040707

Structure parameters

• Formula: C13 H6 B Cl F2 N4 O0 S
• Calculated formula: C13 H6 B Cl F2 N4 S
• SMILES: Clc1[n]2[B](F)(F)N3C(Sc4ccccc34)=C(C#N)c2ccn1
• 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: 7.645 ± 0.003 Å
• b: 8.842 ± 0.003 Å
• c: 10.324 ± 0.002 Å
• α: 104.02 ± 0.02°
• β: 94.76 ± 0.02°
• γ: 100.91 ± 0.03°
• Cell volume: 658.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1778
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No