Crystallography Open Database

Information card for entry 4501139

Preview

Structure parameters

Common name	3,4,5-trichlorophenol_250K
Formula	C6 H3 Cl3 O
Calculated formula	C6 H3 Cl3 O
SMILES	Clc1cc(O)cc(Cl)c1Cl
Title of publication	Halogen Bonding and Structural Modularity in 2,3,4- and 3,4,5-Trichlorophenol
Authors of publication	Mukherjee, Arijit; Desiraju, Gautam R.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	9
Pages of publication	3735
a	7.168 ± 0.003 Å
b	14.836 ± 0.007 Å
c	15.473 ± 0.008 Å
α	66.562 ± 0.01°
β	81.888 ± 0.016°
γ	80.459 ± 0.017°
Cell volume	1483.7 ± 1.2 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4501139.cif
179542	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/11.	4501139.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501139.cif
34772	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501139 via cif-deposit CGI script.	4501139.cif