Crystallography Open Database

Information card for entry 7248390

Preview

Coordinates	7248390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H28 N2 O3 S
Calculated formula	C37 H28 N2 O3 S
SMILES	S(=O)(=O)(Oc1c2nc(/C=C/c3c4c(cc5c3cccc5)cccc4)ccc2ccc1)c1c2c(c(N(C)C)ccc2)ccc1
Title of publication	New 8-hydroxy quinoline-polycyclic aromatic hydrocarbon (PAH) conjugates and their sulfonated derivatives: effects of sulfonation and PAH size on their structural, supramolecular and cytotoxic properties
Authors of publication	Sehlangia, Suman; Dogra, Surbhi; Mondal, Prosenjit; Pradeep, Chullikkattil P.
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	18
Pages of publication	2361 - 2372
a	10.5913 ± 0.0007 Å
b	11.8069 ± 0.0007 Å
c	12.2854 ± 0.0007 Å
α	103.279 ± 0.005°
β	103.085 ± 0.005°
γ	96.474 ± 0.005°
Cell volume	1434.23 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.0575
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
292973 (current)	2024-07-05	cif/ Updating files of 7248386, 7248387, 7248388, 7248389, 7248390 Original log message: Adding full bibliography for 7248386--7248390.cif.	7248390.cif
291102	2024-04-06	cif/ Adding structures of 7248386, 7248387, 7248388, 7248389, 7248390 via cif-deposit CGI script.	7248390.cif