Information card for entry 4087074

Structure parameters

• Formula: C29 H38 Cl2 F3 N5 O3 Pd S
• Calculated formula: C29 H38 Cl2 F3 N5 O3 Pd S
• SMILES: [Pd](Cl)(Cl)([N]#CC)=C1N(c2c(cc(C)cc2C)C)C=C([N+](C)(C)C)N1c1c(C)cc(C)cc1C.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: A Cationic N-Heterocyclic Carbene Containing an Ammonium Moiety
• Authors of publication: Ruamps, Mirko; Lugan, Noël; César, Vincent
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 5
• Pages of publication: 1049
• a: 8.5328 ± 0.0006 Å
• b: 38.791 ± 0.003 Å
• c: 20.4057 ± 0.0014 Å
• α: 90°
• β: 97.938 ± 0.002°
• γ: 90°
• Cell volume: 6689.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.404
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No