Crystallography Open Database

Information card for entry 7209651

7209650 << 7209651 >> 7209652

Preview

Coordinates	7209651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H14 F8 N6 O8
Calculated formula	C24 H14 F8 N6 O8
SMILES	c1(c(c(C(=O)[O-])c(c(c1C(=O)[O-])F)F)F)F.c1(F)c(C(=O)O)c(c(c(C(=O)O)c1F)F)F.c1(ncccn1)[NH3+].c1(ncccn1)[NH3+]
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	7.0147 ± 0.0014 Å
b	7.5439 ± 0.0015 Å
c	12.6 ± 0.003 Å
α	76.07 ± 0.03°
β	81.7 ± 0.03°
γ	88.92 ± 0.03°
Cell volume	640.3 ± 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	0.0687
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.18
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	7209651.cif
86064	2013-05-09	cif/ Adding structures of 7209649, 7209650, 7209651, 7209652, 7209653, 7209654, 7209655, 7209656 via cif-deposit CGI script.	7209651.cif