Information card for entry 4117828

Structure parameters

• Formula: C10 H18 N2 O3
• Calculated formula: C10 H18 N2 O3
• SMILES: [O-]C(=O)O.n1(c[n+](cc1)C(C)C)C(C)C
• Title of publication: Imidazol(in)ium Hydrogen Carbonates as a Genuine Source of N-Heterocyclic Carbenes (NHCs): Applications to the Facile Preparation of NHC Metal Complexes and to NHC-Organocatalyzed Molecular and Macromolecular Syntheses
• Authors of publication: Maréva Fèvre; Julien Pinaud; Alexandre Leteneur; Yves Gnanou; Joan Vignolle; Daniel Taton; Karinne Miqueu; Jean-Marc Sotiropoulos
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6776 - 6784
• a: 10.3706 ± 0.0017 Å
• b: 9.6865 ± 0.0016 Å
• c: 11.846 ± 0.002 Å
• α: 90°
• β: 93.873 ± 0.013°
• γ: 90°
• Cell volume: 1187.3 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No