Crystallography Open Database

Information card for entry 7248388

Preview

Coordinates	7248388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N O
Calculated formula	C21 H15 N O
SMILES	Oc1c2nc(ccc2ccc1)/C=C/c1cccc2c1cccc2
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	15.948 ± 0.0006 Å
b	6.6074 ± 0.0003 Å
c	14.6479 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1543.52 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.0901
Diffraction radiation probe	x-ray
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
292973 (current)	2024-07-05	cif/ Updating files of 7248386, 7248387, 7248388, 7248389, 7248390 Original log message: Adding full bibliography for 7248386--7248390.cif.	7248388.cif
291102	2024-04-06	cif/ Adding structures of 7248386, 7248387, 7248388, 7248389, 7248390 via cif-deposit CGI script.	7248388.cif