Crystallography Open Database

Information card for entry 7120417

7120416 << 7120417 >> 7120418

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Structure parameters

Chemical name	1-ethyl-3-methylimdazolium acetate 3,5-diaminotriazole
Formula	C10 H19 N7 O2
Calculated formula	C10 H19 N7 O2
SMILES	[nH]1nc(nc1N)N.n1(c[n+](cc1)CC)C.CC(=O)[O-]
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	5.0454 ± 0.0006 Å
b	14.2329 ± 0.0018 Å
c	18.305 ± 0.003 Å
α	90°
β	91.205 ± 0.004°
γ	90°
Cell volume	1314.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	7120417.cif
198653	2017-07-12	cif/ Adding structures of 7120416, 7120417, 7120418, 7120419 via cif-deposit CGI script.	7120417.cif