Information card for entry 4341032

Structure parameters

• Common name: [DBU-H]+[HCO2]-
• Formula: C10 H18 N2 O2
• Calculated formula: C10 H18 N2 O2
• SMILES: [NH+]1CCCN2CCCCCC=12.[O-]C=O
• Title of publication: Homogeneous hydrogenation of CO₂ to methyl formate utilizing switchable ionic liquids.
• Authors of publication: Yadav, Mahendra; Linehan, John C.; Karkamkar, Abhijeet J.; van der Eide, Edwin; Heldebrant, David J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9849 - 9854
• a: 5.9772 ± 0.0003 Å
• b: 12.3164 ± 0.0006 Å
• c: 14.0486 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1034.22 ± 0.1 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No