Information card for entry 7117032

Structure parameters

• Formula: C66 H66 B2 F4 N8 O S2
• Calculated formula: C66 H66 B2 F4 N8 O S2
• 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: 29.997 ± 0.003 Å
• b: 8.4716 ± 0.0009 Å
• c: 12.7084 ± 0.0011 Å
• α: 90°
• β: 112.788 ± 0.002°
• γ: 90°
• Cell volume: 2977.4 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.139
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No