Crystallography Open Database

Information card for entry 7206206

7206205 << 7206206 >> 7206207

Preview

Coordinates	7206206.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dichloroacetonitrile
Chemical name	dichloroacetonitrile
Formula	C2 H Cl2 N
Calculated formula	C2 H Cl2 N
SMILES	ClC(Cl)C#N
Title of publication	Structure‒property relations in chloroacetonitriles
Authors of publication	Olejniczak, Anna; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	16
Pages of publication	5212
a	5.936 ± 0.0012 Å
b	17.94 ± 0.004 Å
c	7.547 ± 0.0015 Å
α	90°
β	92.44 ± 0.03°
γ	90°
Cell volume	803 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	1000000 kPa
Ambient diffracton pressure	1000000 kPa
Number of distinct elements	4
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	0.2091
Residual factor for significantly intense reflections	0.0794
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
180393 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/62.	7206206.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206206.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206206.cif
23574	2011-08-09	../uploads/cif-deposit/cod/cif Adding structures of 7206205, 7206206, 7206207 via cif-deposit CGI script.	7206206.cif