Information card for entry 7053885

Structure parameters

• Formula: C17 H8 B F2 N3 O S
• Calculated formula: C17 H8 B F2 N3 O S
• SMILES: s1c2c([n]3[B](F)(F)N4C(=C(c13)C#N)c1c(C4=O)cccc1)cccc2
• 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: 13.633 ± 0.0014 Å
• b: 9.7606 ± 0.0011 Å
• c: 21.294 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2833.5 ± 0.6 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: 0.1004
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No