Crystallography Open Database

Information card for entry 7209654

7209653 << 7209654 >> 7209655

Preview

Coordinates	7209654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H20 F8 N4 O8
Calculated formula	C40 H20 F8 N4 O8
SMILES	c12ccc[nH+]c2c2c(cccn2)cc1.Fc1c(C(=O)O)c(F)c(F)c(C(=O)O)c1F.Fc1c(C(=O)[O-])c(F)c(F)c(C(=O)[O-])c1F.c1ccc2c(c3c(cc2)ccc[nH+]3)n1
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	7.9033 ± 0.0016 Å
b	7.9444 ± 0.0016 Å
c	13.749 ± 0.003 Å
α	99.65 ± 0.03°
β	96.63 ± 0.03°
γ	91.26 ± 0.03°
Cell volume	844.6 ± 0.3 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	0.0702
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.2249
Weighted residual factors for all reflections included in the refinement	0.2335
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	7209654.cif
86064	2013-05-09	cif/ Adding structures of 7209649, 7209650, 7209651, 7209652, 7209653, 7209654, 7209655, 7209656 via cif-deposit CGI script.	7209654.cif