Crystallography Open Database

Information card for entry 7209653

7209652 << 7209653 >> 7209654

Preview

Coordinates	7209653.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H10 F4 N4 O5
Calculated formula	C20 H10 F4 N4 O5
SMILES	C(=O)(c1c(F)c(c(C(=O)O)c(c1F)F)F)O.c1cnccc1c1nnc(o1)c1ccncc1
Title of publication	A cooperation molecular recognition study: syntheses and analysis of supramolecular assemblies of tetrafluoroterephthalic acid with some aza compounds
Authors of publication	Wang, Lei; Zhao, Lei; Hu, Yanjing; Wang, Wenqiang; Chen, Ruixin; Yang, Yu
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	15
Pages of publication	2835
a	10.041 ± 0.002 Å
b	6.8049 ± 0.0014 Å
c	13.405 ± 0.003 Å
α	90°
β	100.97 ± 0.03°
γ	90°
Cell volume	899.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
180427 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/96.	7209653.cif
86064	2013-05-09	cif/ Adding structures of 7209649, 7209650, 7209651, 7209652, 7209653, 7209654, 7209655, 7209656 via cif-deposit CGI script.	7209653.cif