Information card for entry 7039680

Structure parameters

• Formula: C44 H52 Au Cl2 F3 N3 O3 P S
• Calculated formula: C44 H52 Au Cl2 F3 N3 O3 P S
• SMILES: [Au](Cl)Cc1n(c2c(C(C)C)cccc2C(C)C)c(Cl)c([P+](c2ccccc2)(c2ccccc2)C)[n+]1c1c(C(C)C)cccc1C(C)C.S(=O)(=O)([O-])C(F)(F)F.N#CC
• 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: 10.7069 ± 0.0002 Å
• b: 21.3249 ± 0.0004 Å
• c: 19.5715 ± 0.0005 Å
• α: 90°
• β: 102.332 ± 0.002°
• γ: 90°
• Cell volume: 4365.53 ± 0.16 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 9
• 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: 0.0339
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No