Information card for entry 7039675

Structure parameters

• Formula: C42 H49 Au Cl4 F3 N2 O3 P S
• Calculated formula: C42 H49 Au Cl4 F3 N2 O3 P S
• SMILES: [Au](Cl)=C1N(c2c(cccc2C(C)C)C(C)C)C([P+](c2ccccc2)(C)c2ccccc2)=C(Cl)N1c1c(cccc1C(C)C)C(C)C.ClCCl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Cationic 5-phosphonio-substituted N-heterocyclic carbenes.
• Authors of publication: Schwedtmann, Kai; Schoemaker, Robin; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weiss, Robert; Weigand, Jan J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 28
• Pages of publication: 11384 - 11396
• a: 12.2965 ± 0.0003 Å
• b: 28.6164 ± 0.0008 Å
• c: 12.7029 ± 0.0004 Å
• α: 90°
• β: 91.453 ± 0.002°
• γ: 90°
• Cell volume: 4468.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No