Information card for entry 4066844

Structure parameters

• Formula: C36 H39 Au F3 O4 P S
• Calculated formula: C36 H39 Au F3 O4 P S
• SMILES: [Au]([P](C1=C(C2c3c(C1c1c2cccc1)cccc3)c1ccccc1OC)(C1CCCCC1)C1CCCCC1)OS(=O)(=O)C(F)(F)F
• 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: 20.9477 ± 0.0004 Å
• b: 19.337 ± 0.0003 Å
• c: 16.9133 ± 0.0002 Å
• α: 90°
• β: 96.282 ± 0.001°
• γ: 90°
• Cell volume: 6809.86 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No