Information card for entry 7053886

Structure parameters

• Formula: C15 H8 B F2 N3 O S
• Calculated formula: C15 H8 B F2 N3 O S
• SMILES: s1c2N=C3N([B](F)(F)[n]2c2ccccc12)C(=O)c1c3cccc1
• Title of publication: Synthesis and fluorescence properties of isoindoline‒benzazole-based boron difluoride complexes
• Authors of publication: Wang, Xiaoqing; Liu, Hou-ting; Cui, Jichun; Wu, Yanping; Lu, Hua; Lu, Jing; Liu, Zhipeng; He, Weijiang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 3
• Pages of publication: 1277
• a: 8.3276 ± 0.0006 Å
• b: 9.7084 ± 0.0006 Å
• c: 19.6254 ± 0.0012 Å
• α: 103.803 ± 0.005°
• β: 90.192 ± 0.006°
• γ: 115.396 ± 0.007°
• Cell volume: 1381.81 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1632
• Residual factor for significantly intense reflections: 0.1487
• Weighted residual factors for significantly intense reflections: 0.3165
• Weighted residual factors for all reflections included in the refinement: 0.3225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No