Crystallography Open Database

Information card for entry 7120416

7120415 << 7120416 >> 7120417

Preview

Structure parameters

Chemical name	1-ethyl-3-methylimdazolium acetate 4,5-di(amidoximyl)imidazole
Formula	C13 H22 N8 O4
Calculated formula	C13 H22 N8 O4
SMILES	n1(c[n+](cc1)C)CC.O=C([O-])C.[nH]1cnc(c1C(N)=NO)C(N)=NO
Title of publication	Formation of Ionic Co-Crystals of Amphoteric Azoles Directed by the Ionic Liquid Co-Former 1-Ethyl-3-Methylimidazolium Acetate
Authors of publication	Titi, Hatem M.; Kelley, Steven Paul; Easton, Max; Emerson, Stephen D.; Rogers, Robin D.
Journal of publication	Chem. Commun.
Year of publication	2017
a	15.164 ± 0.01 Å
b	15.217 ± 0.01 Å
c	15.529 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	3583 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.2362
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120416.cif
198653	2017-07-12	cif/ Adding structures of 7120416, 7120417, 7120418, 7120419 via cif-deposit CGI script.	7120416.cif