Crystallography Open Database

Information card for entry 7219195

7219194 << 7219195 >> 7219196

Preview

Coordinates	7219195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 Cl4 N4 O6
Calculated formula	C24 H24 Cl4 N4 O6
SMILES	C(=O)([O-])c1c(c(Cl)c(c(c1C(=O)[O-])Cl)Cl)Cl.c1(C[n+]2c([nH]cc2)C)ccccc1C[n+]1c([nH]cc1)C.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	12.6127 ± 0.0005 Å
b	23.7989 ± 0.0009 Å
c	9.5324 ± 0.0004 Å
α	90°
β	98.59 ± 0.004°
γ	90°
Cell volume	2829.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	7219195.cif
129065	2014-12-25	cif/ Adding structures of 7219189, 7219190, 7219191, 7219192, 7219193, 7219194, 7219195, 7219196 via cif-deposit CGI script.	7219195.cif