Information card for entry 1501655

Structure parameters

• Formula: C5 H13 N3 O2
• Calculated formula: C5 H13 N3 O2
• SMILES: [O-]C(=O)NCCNCC[NH3+]
• Title of publication: Survey of Carbon Dioxide Capture in Phosphonium-Based Ionic Liquids and End-Capped Polyethylene Glycol Using DETA (DETA = Diethylenetriamine) as a Model Absorbent§
• Authors of publication: Harper, Naomi D.; Nizio, Katie D.; Hendsbee, Arthur D.; Masuda, Jason D.; Robertson, Katherine N.; Murphy, Luke J.; Johnson, Michel B.; Pye, Cory C.; Clyburne, Jason A. C.
• Journal of publication: Industrial & Engineering Chemistry Research
• Year of publication: 2011
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 2822
• a: 8.8542 ± 0.0008 Å
• b: 8.1328 ± 0.0007 Å
• c: 10.5772 ± 0.0009 Å
• α: 90°
• β: 106.403 ± 0.001°
• γ: 90°
• Cell volume: 730.66 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No