Crystallography Open Database

Information card for entry 7054489

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Structure parameters

Formula	C9 H17 Cl N2
Calculated formula	C9 H17 Cl N2
SMILES	c1(C)n(c(c(C)[n+]1C)C)CC.[Cl-]
Title of publication	Peralkylated imidazolium carbonate ionic liquids: synthesis using dimethyl carbonate, reactivity and structure
Authors of publication	Maton, C.; Van Hecke, K.; Stevens, C. V.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	1
Pages of publication	461
a	19.8873 ± 0.0006 Å
b	19.8873 ± 0.0006 Å
c	14.4048 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	4933.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3
Hall space group symbol	-R 3
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7054489.cif
180098	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/44.	7054489.cif
131110	2015-02-04	cif/ Updating files of 7054487, 7054488, 7054489 Original log message: Adding full bibliography for 7054487--7054489.cif.	7054489.cif
125487	2014-10-17	cif/ Adding structures of 7054487, 7054488, 7054489 via cif-deposit CGI script.	7054489.cif