Information card for entry 7229225

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 ų
• 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 Fobs: No