Crystallography Open Database

Information card for entry 7229226

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Structure parameters

Formula	C12 H22 N2 O3
Calculated formula	C12 H22 N2 O3
SMILES	OC(=O)[O-].n1(c[n+](CC(C)C)cc1)CC(C)C
Title of publication	Bio-based 1,3-diisobutyl imidazolium hydrogen oxalate [iBu2IM](HC2O4) as CO2 shuttle
Authors of publication	de Robillard, G.; Fournier, A. H.; Cattey, H.; Devillers, C. H.; Andrieu, J.
Journal of publication	Green Chem.
Year of publication	2017
a	10.1801 ± 0.0012 Å
b	12.3007 ± 0.0015 Å
c	11.6842 ± 0.0015 Å
α	90°
β	96.132 ± 0.004°
γ	90°
Cell volume	1454.8 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.117
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1815
Weighted residual factors for all reflections included in the refinement	0.2294
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229226.cif
201164	2017-09-22	cif/ Adding structures of 7229225, 7229226 via cif-deposit CGI script.	7229226.cif