Information card for entry 7126798

Structure parameters

• Chemical name: 1-methyl-1H-imidazole-4,5-dicarbaldehyde
• Formula: C6 H6 N2 O2
• Calculated formula: C6 H6 N2 O2
• SMILES: O=Cc1ncn(C)c1C=O
• Title of publication: A tropylium annulated N-heterocyclic carbene.
• Authors of publication: Appel, Sebastian; Brüggemann, Peter; Ganter, Christian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 63
• Pages of publication: 9020 - 9023
• a: 3.8712 ± 0.0016 Å
• b: 6.84 ± 0.003 Å
• c: 23.77 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 629.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No