Crystallography Open Database

Information card for entry 7219192

7219191 << 7219192 >> 7219193

Preview

Coordinates	7219192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H7 Cl4 N3 O4
Calculated formula	C12 H7 Cl4 N3 O4
SMILES	Clc1c(Cl)c(Cl)c(Cl)c(c1C(=O)[O-])C(=O)O.Nc1[nH+]cccn1
Title of publication	Using Halogen•••Halogen Interactions or C/N‒H•••Cl Hydrogen Bonding to Direct Crystal Packing in Tetrachlorophthalic Acid with N‒heterocyclic Compounds
Authors of publication	Hu, Yanjing; Li, Zhiqiang; Zhao, Yiran; Yang, Yu; Liu, Faqian; Wang, Lei
Journal of publication	RSC Adv.
Year of publication	2014
a	12.614 ± 0.003 Å
b	11.255 ± 0.002 Å
c	10.9 ± 0.002 Å
α	90°
β	106.969 ± 0.003°
γ	90°
Cell volume	1480.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0593
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1498
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
180522 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/91.	7219192.cif
129065	2014-12-25	cif/ Adding structures of 7219189, 7219190, 7219191, 7219192, 7219193, 7219194, 7219195, 7219196 via cif-deposit CGI script.	7219192.cif