Crystallography Open Database

Information card for entry 7214292

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Structure parameters

Formula	C6 H9 Cl N2 O2
Calculated formula	C6 H9 Cl N2 O2
SMILES	n1(C)cc[n+](c1)CC(=O)O.[Cl-]
Title of publication	Hydrogen bonds in the crystal structure of hydrophobic and hydrophilic COOH-functionalized imidazolium ionic liquids
Authors of publication	Xuan, Xiao-Peng; Chang, Liang-Liang; Zhang, Heng; Wang, Na; Zhao, Yang
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3040
a	13.445 ± 0.006 Å
b	6.382 ± 0.003 Å
c	9.727 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	834.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214292.cif
180473	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 7/21/42.	7214292.cif
108281	2014-03-30	cif/ Adding structures of 7214287, 7214288, 7214289, 7214290, 7214291, 7214292 via cif-deposit CGI script.	7214292.cif