Information card for entry 7232139

Structure parameters

• Chemical name: [MTBDH][HCO3]
• Formula: C9 H17 N3 O3
• Calculated formula: C9 H17 N3 O3
• 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: 8.1469 ± 0.0001 Å
• b: 10.0659 ± 0.0001 Å
• c: 12.9174 ± 0.0002 Å
• α: 90°
• β: 104.799 ± 0.001°
• γ: 90°
• Cell volume: 1024.16 ± 0.02 ų
• Cell temperature: 100 ± 2 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: 0.0448
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No