Crystallography Open Database

Information card for entry 4113240

Preview

Coordinates	4113240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 Cl N2
Calculated formula	C9 H11 Cl N2
SMILES	[Cl-].[n+]1(ccccc1)CCCC#N
Title of publication	Nitrile-Functionalized Pyridinium Ionic Liquids: Synthesis, Characterization, and Their Application in Carbon-Carbon Coupling Reactions
Authors of publication	Dongbin Zhao; Zhaofu Fei; Tilmann J. Geldbach; Rosario Scopelliti; Paul J. Dyson
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	15876 - 15882
a	8.074 ± 0.003 Å
b	12.108 ± 0.004 Å
c	10.5053 ± 0.0016 Å
α	90°
β	112.46 ± 0.02°
γ	90°
Cell volume	949.1 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
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	0.0604
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
178903 (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 4/11/32.	4113240.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113240.cif
65663	2012-09-06	cif/ Adding structures of 4113240 via cif-deposit CGI script.	4113240.cif