Information card for entry 1564529

Structure parameters

• Chemical name: N-(amino(dimethylamino)methylene)-N-methylmethanaminiumhydrogen carbonate
• Formula: C6 H15 N3 O3
• Calculated formula: C6 H15 N3 O3
• SMILES: [NH2+]=C(N(C)C)N(C)C.C(=O)(O)[O-]
• Title of publication: Mechanistic insights into carbamate formation from CO2 and amines: the role of guanidine–CO2 adducts
• Authors of publication: Mannisto, Jere K.; Pavlovic, Ljiljana; Tiainen, Tony; Nieger, Martin; Sahari, Aleksi; Hopmann, Kathrin H.; Repo, Timo
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 6877 - 6886
• a: 7.4094 ± 0.0002 Å
• b: 9.2008 ± 0.0002 Å
• c: 14.0802 ± 0.0003 Å
• α: 90°
• β: 94.27 ± 0.001°
• γ: 90°
• Cell volume: 957.22 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0332
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No