Information card for entry 1516042

Structure parameters

• Formula: C9 H22 N2 O4
• Calculated formula: C9 H22 N2 O4
• SMILES: OCC(NC(=O)[O-])(C)C.OCC([NH3+])(C)C
• Title of publication: CO2 capture in alkanolamine-RTIL blends via carbamate crystallization: route to efficient regeneration.
• Authors of publication: Hasib-ur-Rahman, Muhammad; Larachi, Faïçal
• Journal of publication: Environmental science & technology
• Year of publication: 2012
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 11443 - 11450
• a: 6.02881 ± 0.00012 Å
• b: 9.88517 ± 0.00019 Å
• c: 20.4701 ± 0.0004 Å
• α: 90°
• β: 97.8757 ± 0.0008°
• γ: 90°
• Cell volume: 1208.43 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0336
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No