Crystallography Open Database

Information card for entry 7229225

Preview

Structure parameters

Formula	C13 H22 N2 O4
Calculated formula	C13 H22 N2 O4
SMILES	c1n(cc[n+]1CC(C)C)CC(C)C.C(=O)(C(=O)[O-])O
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	22.5633 ± 0.0011 Å
b	10.2111 ± 0.0005 Å
c	13.1867 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3038.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7229225.cif
206489	2018-02-18	cif/7 Fixing some Z values and formulae	7229225.cif
201164	2017-09-22	cif/ Adding structures of 7229225, 7229226 via cif-deposit CGI script.	7229225.cif