Crystallography Open Database

Information card for entry 1513583

Preview

Coordinates	1513583.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-bromo-4-chlorophenol
Formula	C6 H4 Br Cl O
Calculated formula	C6 H4 Br Cl O
SMILES	c1(cc(c(cc1)Cl)Br)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	11.457 ± 0.003 Å
b	4.1113 ± 0.0009 Å
c	15.233 ± 0.004 Å
α	90°
β	108.905 ± 0.008°
γ	90°
Cell volume	678.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.046
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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.	1513583.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.	1513583.cif