Crystallography Open Database

Information card for entry 7157803

Preview

Coordinates	7157803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 B F2 N3 O S
Calculated formula	C22 H14 B F2 N3 O S
SMILES	s1c2N=C(O[B](F)(F)[n]2cc1)c1ccc(n2c3ccccc3c3ccccc23)cc1
Title of publication	Carbazole-modified thiazolo[3,2-<i>c</i>][1,3,5,2]oxadiazaborinines exhibiting aggregation-induced emission and mechanofluorochromism.
Authors of publication	Potopnyk, Mykhaylo A.; Kravets, Mykola; Luboradzki, Roman; Volyniuk, Dmytro; Sashuk, Volodymyr; Grazulevicius, Juozas Vidas
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	2
Pages of publication	406 - 415
a	13.71398 ± 0.00013 Å
b	15.00188 ± 0.00015 Å
c	9.01525 ± 0.00008 Å
α	90°
β	93.206 ± 0.0009°
γ	90°
Cell volume	1851.85 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.0537
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261760 (current)	2021-02-05	cif/ Updating files of 7157803 Original log message: Adding full bibliography for 7157803.cif.	7157803.cif
259805	2020-12-11	cif/ Adding structures of 7157803 via cif-deposit CGI script.	7157803.cif