Crystallography Open Database

Information card for entry 7120419

7120418 << 7120419 >> 7120420

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Structure parameters

Chemical name	1-ethyl-3-methylimdazolium 2-methyl-4(5)-nitroimidazolate.2(2-methyl-4(5)-nitroimidazole)
Formula	C18 H25 N11 O6
Calculated formula	C18 H25 N11 O6
SMILES	n1(c[n+](cc1)C)CC.n1c([nH]cc1N(=O)=O)C.[n-]1c(ncc1N(=O)=O)C.n1c([nH]cc1N(=O)=O)C
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	7.8397 ± 0.0005 Å
b	8.9624 ± 0.0006 Å
c	9.2212 ± 0.0007 Å
α	116.269 ± 0.002°
β	98.816 ± 0.003°
γ	93.667 ± 0.002°
Cell volume	567.74 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	7120419.cif
198653	2017-07-12	cif/ Adding structures of 7120416, 7120417, 7120418, 7120419 via cif-deposit CGI script.	7120419.cif