Crystallography Open Database

Information card for entry 7224948

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Structure parameters

Formula	C21 H13 F5 N4 O S
Calculated formula	C21 H13 F5 N4 O S
SMILES	c1(c(c(c(c(c1c1nc2c(cc3c(c2)nc2c(cccc2)n3)[nH]1)F)F)F)F)F.CS(C)=O
Title of publication	A novel heteroacene 2-(perfluorophenyl)-1H-imidazo[4,5-b]phenazine for selective sensing of picric acid
Authors of publication	Gu, Pei-Yang; Wang, Chengyuan; Nie, Lina; Long, Guankui; Zhang, Qichun
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	44
Pages of publication	37929
a	7.0576 ± 0.0006 Å
b	10.7369 ± 0.0012 Å
c	24.894 ± 0.002 Å
α	90°
β	91.844 ± 0.003°
γ	90°
Cell volume	1885.4 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
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	0.0584
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224948.cif
182202	2016-04-19	cif/ Adding structures of 7224948 via cif-deposit CGI script.	7224948.cif