Information card for entry 7248362

Structure parameters

• Formula: C16 H14 B F2 N3 O S
• Calculated formula: C16.25 H14 B0.75 F2 N3 O S
• SMILES: s1c2c([n]3c1N=C(O[B]3(F)F)c1ccc(N(C)C)cc1)cccc2
• Title of publication: Mechanistic insights into diversified photoluminescence behaviours of BF₂ complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles.
• Authors of publication: Zheng, He; Li, Yan-Xue; Xiong, Wen-Chao; Wang, Xing-Cong; Gong, Shan-Shan; Pu, Shouzhi; Shi, Rongwei; Sun, Qi
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 15
• Pages of publication: 11611 - 11617
• a: 7.9897 ± 0.0008 Å
• b: 11.3528 ± 0.0011 Å
• c: 34.408 ± 0.003 Å
• α: 90°
• β: 89.989 ± 0.002°
• γ: 90°
• Cell volume: 3121 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1473
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No