Crystallography Open Database

Information card for entry 1558147

Preview

Coordinates	1558147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 N3 S
Calculated formula	C8 H7 N3 S
SMILES	s1c(nnc1N)c1ccccc1
Title of publication	Combined experimental and theoretical studies on a phenyl thiadiazole-based novel turn-on fluorescent colorimetric Schiff base chemosensor for the selective and sensitive detection of Al3+
Authors of publication	Manna, Amit Kumar; Chowdhury, Shubhamoy; Patra, Goutam K.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	26
Pages of publication	10819 - 10832
a	11.1251 ± 0.0014 Å
b	7.5242 ± 0.0007 Å
c	11.194 ± 0.0012 Å
α	90°
β	115.098 ± 0.015°
γ	90°
Cell volume	848.55 ± 0.19 Å³
Number of distinct elements	4
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	0.0548
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.0017
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
257716 (current)	2020-10-06	cif/ Updating files of 1558147 Original log message: Adding full bibliography for 1558147.cif.	1558147.cif
255062	2020-08-06	cif/ Updating files of 1558147 Original log message: Adding full bibliography for 1558147.cif.	1558147.cif
252455	2020-05-29	cif/ Adding structures of 1558147 via cif-deposit CGI script.	1558147.cif