Crystallography Open Database

Information card for entry 7248387

Preview

Coordinates	7248387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H28 N2 O3 S
Calculated formula	C39 H28 N2 O3 S
SMILES	S(=O)(=O)(Oc1c2nc(/C=C/c3c4c5c6c(cc4)cccc6ccc5cc3)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	8.0458 ± 0.0005 Å
b	13.1703 ± 0.0009 Å
c	14.8309 ± 0.0013 Å
α	74.204 ± 0.007°
β	74.975 ± 0.006°
γ	86.981 ± 0.005°
Cell volume	1460.2 ± 0.2 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	0.074
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	0.9788
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.	7248387.cif
291102	2024-04-06	cif/ Adding structures of 7248386, 7248387, 7248388, 7248389, 7248390 via cif-deposit CGI script.	7248387.cif