Crystallography Open Database

Information card for entry 1513590

Preview

Coordinates	1513590.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,3,5-trichlorosalicylic acid
Formula	C7 H3 Cl3 O3
Calculated formula	C7 H3 Cl3 O3
SMILES	Clc1c(c(O)c(Cl)cc1Cl)C(=O)O
Title of publication	Halogen bonds in some dihalogenated phenols: applications to crystal engineering
Authors of publication	Mukherjee, Arijit; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2014
Journal volume	1
Journal issue	1
Pages of publication	49 - 60
a	4.979 ± 0.0011 Å
b	24.298 ± 0.006 Å
c	8.0971 ± 0.0017 Å
α	90°
β	119.108 ± 0.012°
γ	90°
Cell volume	855.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0526
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513590.cif
105075	2014-03-11	cif/ hkl/ Adding structures of 1513577, 1513578, 1513579, 1513580, 1513581, 1513582, 1513583, 1513584, 1513585, 1513586, 1513587, 1513588, 1513589, 1513590, 1513591, 1513592, 1513593 via cif-deposit CGI script.	1513590.cif