Information card for entry 7053883

Structure parameters

• Formula: C17 H15 B F2 N4 O2 S
• Calculated formula: C17 H15 B F2 N4 O2 S
• SMILES: S(=O)(C)C.[B]1(F)(F)[n]2c3ccccc3[nH]c2N=C2N1C(=O)c1c2cccc1
• 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: 6.9557 ± 0.0015 Å
• b: 11.77 ± 0.003 Å
• c: 12.267 ± 0.003 Å
• α: 62.48 ± 0.03°
• β: 87.54 ± 0.02°
• γ: 86.18 ± 0.019°
• Cell volume: 888.6 ± 0.4 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: 0.0773
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No