Information card for entry 4066845

Structure parameters

• Formula: C40 H46 Au Cl3 F3 O3 P S2
• Calculated formula: C40 H46 Au Cl3 F3 O3 P S2
• SMILES: [Au]([S]1CCCC1)[P](C1=C(C2c3c(C1c1ccccc21)cccc3)c1ccccc1)(C1CCCCC1)C1CCCCC1.S(=O)(=O)([O-])C(F)(F)F.ClC(Cl)Cl
• Title of publication: Efficient Cycloisomerization of Propargyl Amides by Electrophilic Gold(I) Complexes of KITPHOS Monophosphines: A Comparative Study
• Authors of publication: Doherty, Simon; Knight, Julian G.; Hashmi, A. Stephen K.; Smyth, Catherine H.; Ward, Nicholas A. B.; Robson, Katharine J.; Tweedley, Sophie; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 4139
• a: 9.0277 ± 0.0006 Å
• b: 19.2721 ± 0.0011 Å
• c: 24.1482 ± 0.0014 Å
• α: 90°
• β: 98.851 ± 0.006°
• γ: 90°
• Cell volume: 4151.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.084
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No