Crystallography Open Database

Information card for entry 4112654

Preview

Coordinates	4112654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 Cl4 N2
Calculated formula	C8 Cl4 N2
SMILES	c1(c(c(c(c(c1Cl)C#N)Cl)Cl)Cl)C#N
Title of publication	Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray Diffraction and Computer Crystal Structure Prediction
Authors of publication	Maryjane Tremayne; Leanne Grice; James C. Pyatt; Colin C. Seaton; Benson M. Kariuki; Helen H. Y. Tsui; Sarah L. Price; Julian C. Cherryman
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	7071 - 7081
a	13.591 ± 0.002 Å
b	6.3033 ± 0.0009 Å
c	18.429 ± 0.003 Å
α	90°
β	109.448 ± 0.005°
γ	90°
Cell volume	1488.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178897 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/26.	4112654.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112654.cif
65063	2012-09-04	cif/ Adding structures of 4112654 via cif-deposit CGI script.	4112654.cif