Information card for entry 7107395

Structure parameters

• Formula: C25 H32 F3 N3 O3 S
• Calculated formula: C25 H32 F3 N3 O3 S
• SMILES: c1n(cc([n+]1c1c(cc(cc1C)C)C)NC(C)C)c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Interplay between an elusive 4-(isopropylamino)imidazol-2-ylidene and its isolable mesoionic tautomer, and associated reactivities
• Authors of publication: Vincent Cesar; Jean-Christophe Tourneux; Nadia Vujkovic; Remy Brousses; Noel Lugan; Guy Lavigne
• Journal of publication: Chem. Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2349
• a: 15.974 ± 0.005 Å
• b: 13.378 ± 0.005 Å
• c: 12.495 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2670.2 ± 1.7 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No