Crystallography Open Database

Information card for entry 7218970

Preview

Coordinates	7218970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H8 Br Cl2 O
Calculated formula	C15 H8 Br Cl2 O
SMILES	c1cc(c(c(c1)Cl)/C=C/C(=O)c1ccc(cc1)Br)Cl
Title of publication	IR spectroscopy as a probe for C‒H⋯X hydrogen bonded supramolecular synthons
Authors of publication	Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1273
a	3.8793 ± 0.0007 Å
b	15.208 ± 0.003 Å
c	23.308 ± 0.004 Å
α	90°
β	92.189 ± 0.007°
γ	90°
Cell volume	1374.1 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
180520 (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 7/21/89.	7218970.cif
133205	2015-03-06	cif/ Updating files of 7218966, 7218967, 7218968, 7218969, 7218970, 7218971, 7218972, 7218973, 7218974 Original log message: Adding full bibliography for 7218966--7218974.cif.	7218970.cif
128034	2014-12-02	cif/ Adding structures of 7218966, 7218967, 7218968, 7218969, 7218970, 7218971, 7218972, 7218973, 7218974 via cif-deposit CGI script.	7218970.cif