Information card for entry 7117031

Structure parameters

• Formula: C27 H19 B F2 N2 S
• Calculated formula: C27 H19 B F2 N2 S
• SMILES: s1c2ccccc2[n]2[B](F)(F)N(C(=C(c12)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Piezochromic luminescence behaviors of two new benzothiazole-enamido boron difluoride complexes: intra- and inter-molecular effects induced by hydrostatic compression
• Authors of publication: Xiaoqing Wang; Qingsong Liu; Hui Yan; Zhipeng Liu; Mingguang Yao; Qingfu Zhang; Shuwen Gong; Weijiang He
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7497
• a: 10.1096 ± 0.0005 Å
• b: 12.4472 ± 0.0013 Å
• c: 18.3814 ± 0.0009 Å
• α: 95.587 ± 0.006°
• β: 95.919 ± 0.004°
• γ: 96.9 ± 0.006°
• Cell volume: 2269.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No