Crystallography Open Database

Information card for entry 1559701

Preview

Structure parameters

Formula	C23 H19 N3 S
Calculated formula	C23 H19 N3 S
SMILES	s1c(/C=N/c2c(NC(c3ccccc3)c3ncccc3)cccc2)ccc1
Title of publication	X-ray structure of two Schiff bases: TURN-ON sensing of Fe<sup>3+</sup> and Al<sup>3+</sup> in the HepG2 cell line.
Authors of publication	Dey, Sunanda; Maity, Suvendu; Purkait, Rakesh; Pal, Kunal; Ghosh, Prasanta; Jana, Kuladip; Sinha, Chittaranjan
Journal of publication	Analytical methods : advancing methods and applications
Year of publication	2020
Journal volume	12
Journal issue	45
Pages of publication	5485 - 5495
a	9.8094 ± 0.0003 Å
b	20.7167 ± 0.0007 Å
c	9.6437 ± 0.0003 Å
α	90°
β	93.556 ± 0.001°
γ	90°
Cell volume	1956 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
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	0.0737
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559701.cif
259536	2020-12-04	cif/ Adding structures of 1559701, 1559702 via cif-deposit CGI script.	1559701.cif