Information card for entry 4088914

Structure parameters

• Formula: C17.66667 H18.33333 Au Cl2.33333 F S
• Calculated formula: C17.6667 H18.3333 Au Cl2.33333 F S
• SMILES: [Au]([S]1[C@@H](CCC1)C(F)(c1ccccc1)c1ccccc1)Cl.ClCCl
• Title of publication: The Sulfur‒Fluorine Gauche Effect in Coinage-Metal Complexes: Augmenting Conformational Equilibria by Complexation
• Authors of publication: Santschi, Nico; Thiehoff, Christian; Holland, Mareike C.; Daniliuc, Constantin G.; Houk, K. N.; Gilmour, Ryan
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3040
• a: 8.0568 ± 0.0005 Å
• b: 14.4365 ± 0.0008 Å
• c: 24.0039 ± 0.0016 Å
• α: 90°
• β: 99.64 ± 0.003°
• γ: 90°
• Cell volume: 2752.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No