Information card for entry 7120804

Structure parameters

• Chemical name: compound 5
• Formula: C31 H45 Cl2 F3 N2 O3 S
• Calculated formula: C31 H45 Cl2 F3 N2 O3 S
• SMILES: N1(C(=[N+](CC1)c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.ClCCCl
• Title of publication: N-Heterocyclic Carbene-Induced Transmethylation in Tungsten Imido Alkylidene Bistriflates: Unexpected Formation of an N-Heterocyclic Olefin Complex
• Authors of publication: Imbrich, Dominik; Frey, Wolfgang; Buchmeiser, Michael R.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.6954 ± 0.0011 Å
• b: 16.0357 ± 0.0014 Å
• c: 18.034 ± 0.0013 Å
• α: 90°
• β: 92.943 ± 0.002°
• γ: 90°
• Cell volume: 3377.7 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No