Crystallography Open Database

Information card for entry 2238728

Preview

Coordinates	2238728.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(5,5-Dimethoxypentyl)-3-methylimidazolium-2-carboxylate
Formula	C12 H20 N2 O4
Calculated formula	C12 H20 N2 O4
SMILES	[O-]C(=O)c1n(cc[n+]1C)CCCCC(OC)OC
Title of publication	1-(5,5-Dimethoxypentyl)-3-methylimidazolium-2-carboxylate
Authors of publication	Walter, Olaf
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1611
a	7.1943 ± 0.0008 Å
b	7.3259 ± 0.0008 Å
c	13.2263 ± 0.0015 Å
α	85.124 ± 0.002°
β	85.542 ± 0.002°
γ	72.938 ± 0.002°
Cell volume	662.98 ± 0.13 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1783
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238728.cif
91136	2013-12-09	cif/ Adding structures of 2238728 via cif-deposit CGI script.	2238728.cif