Crystallography Open Database

Information card for entry 1513579

Preview

Coordinates	1513579.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,4-dichlorophenol
Formula	C6 H4 Cl2 O
Calculated formula	C6 H4 Cl2 O
SMILES	Oc1cc(c(cc1)Cl)Cl
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	26.251 ± 0.01 Å
b	26.251 ± 0.01 Å
c	3.8524 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2654.7 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	1513579.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.	1513579.cif