Crystallography Open Database

Information card for entry 7245428

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Coordinates	7245428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 N3 O S
Calculated formula	C20 H13 N3 O S
SMILES	s1c2c(nc1C(=C\c1ccc3cccc(OC)c3n1)\C#N)cccc2
Title of publication	A new ratiometric switch “two-way” detects hydrazine and hypochlorite via a “dye-release” mechanism with a PBMC bioimaging study
Authors of publication	Das, Sangita; Patra, Lakshman; Pratim Das, Partha; Ghoshal, Kakali; Gharami, Saswati; Walton, James W.; Bhattacharyya, Maitree; Mondal, Tapan Kumar
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2022
a	15.8363 ± 0.0012 Å
b	5.1256 ± 0.0004 Å
c	20.636 ± 0.0016 Å
α	90°
β	103.118 ± 0.003°
γ	90°
Cell volume	1631.3 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.0587
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
277609 (current)	2022-09-03	cif/ Adding structures of 7245428 via cif-deposit CGI script.	7245428.cif