Information card for entry 7125988

Structure parameters

• Formula: C29 H42 F6 N4 O6 S2
• Calculated formula: C29 H42 F6 N4 O6 S2
• SMILES: c1[n+](ccn1C1=C(C1=[N+](C(C)C)C(C)C)N(C(C)C)C(C)C)c1c(cc(cc1C)C)C.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: N-Cyclopropenio-imidazol-2-ylidene: An N-heterocyclic carbene bearing an N-cationic substituent.
• Authors of publication: Barthes, Cécile; Duhayon, Carine; Canac, Yves; César, Vincent
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 22
• Pages of publication: 3305 - 3308
• a: 14.61721 ± 0.0001 Å
• b: 17.96113 ± 0.00012 Å
• c: 27.42571 ± 0.00018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7200.39 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No