Information card for entry 7126802

Structure parameters

• Chemical name: 1,3-dimethylcyclohepta[d]imidazole-1,3-diium-trifluoromethanesulfonate
• Formula: C12 H12 F6 N2 O6 S2
• Calculated formula: C12 H12 F6 N2 O6 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[N+]1(=C[N+](C)=C2C1=CC=CC=C2)C
• 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: 6.8205 ± 0.0004 Å
• b: 12.3993 ± 0.0007 Å
• c: 21.2683 ± 0.0012 Å
• α: 90°
• β: 90.48 ± 0.003°
• γ: 90°
• Cell volume: 1798.58 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No