Crystallography Open Database

Information card for entry 7219194

7219193 << 7219194 >> 7219195

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Structure parameters

Formula	C18 H20 Cl4 N6 O8
Calculated formula	C18 H20 Cl4 N6 O8
SMILES	Clc1c(Cl)c(Cl)c(Cl)c(c1C(=O)[O-])C(=O)[O-].[nH+]1c([nH]c(=O)cc1C)N.O=c1[nH]c([nH+]c(c1)C)N.O.O
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	7.4149 ± 0.0004 Å
b	8.9129 ± 0.0006 Å
c	18.713 ± 0.0011 Å
α	97.47 ± 0.005°
β	97.712 ± 0.005°
γ	98.484 ± 0.005°
Cell volume	1197.87 ± 0.13 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	0.0801
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219194.cif
180522	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.	7219194.cif
129065	2014-12-25	cif/ Adding structures of 7219189, 7219190, 7219191, 7219192, 7219193, 7219194, 7219195, 7219196 via cif-deposit CGI script.	7219194.cif