Information card for entry 7232144

Structure parameters

• Formula: C8 H13 N3 O2
• Calculated formula: C8 H13 N3 O2
• Title of publication: Reversible CO2 fixation by N-heterocyclic imines forming water-stable zwitterionic nitrogen-base‒CO2 adducts
• Authors of publication: Wilm, Lukas F. B.; Eder, Tobias; Mück-Lichtenfeld, Christian; Mehlmann, Paul; Wünsche, Marius; Buß, Florenz; Dielmann, Fabian
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 640
• a: 6.6679 ± 0.0003 Å
• b: 14.6889 ± 0.0005 Å
• c: 9.6025 ± 0.0004 Å
• α: 90°
• β: 104.13 ± 0.0018°
• γ: 90°
• Cell volume: 912.05 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.0416
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No