Crystallography Open Database

Information card for entry 7248363

Preview

Coordinates	7248363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 B F2 N2 O2 S
Calculated formula	C15 H11 B F2 N2 O2 S
SMILES	s1c2c([n]3c1N=C(O[B]3(F)F)c1ccc(OC)cc1)cccc2
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	7.157 ± 0.001 Å
b	15.248 ± 0.0007 Å
c	13.6954 ± 0.0014 Å
α	90°
β	105.109 ± 0.001°
γ	90°
Cell volume	1442.9 ± 0.3 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1862
Residual factor for significantly intense reflections	0.1677
Weighted residual factors for significantly intense reflections	0.3992
Weighted residual factors for all reflections included in the refinement	0.4063
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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
291699 (current)	2024-05-05	cif/ Updating files of 7248361, 7248362, 7248363 Original log message: Adding full bibliography for 7248361--7248363.cif.	7248363.cif
290708	2024-03-29	cif/ Adding structures of 7248361, 7248362, 7248363 via cif-deposit CGI script.	7248363.cif