Crystallography Open Database

Information card for entry 7248361

Preview

Coordinates	7248361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 B F2 N2 O S
Calculated formula	C14 H9 B F2 N2 O S
SMILES	[B]1(F)(F)[n]2c(N=C(c3ccccc3)O1)sc1ccccc21
Title of publication	Mechanistic insights into diversified photoluminescence behaviours of BF<sub>2</sub> 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	8.8226 ± 0.0006 Å
b	11.5942 ± 0.0009 Å
c	25.3522 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2593.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7248361.cif
291699	2024-05-05	cif/ Updating files of 7248361, 7248362, 7248363 Original log message: Adding full bibliography for 7248361--7248363.cif.	7248361.cif
290708	2024-03-29	cif/ Adding structures of 7248361, 7248362, 7248363 via cif-deposit CGI script.	7248361.cif