Information card for entry 7111875

Structure parameters

• Formula: C18 H12 Au Cl I3 O3 P
• Calculated formula: C18 H12 Au Cl I3 O3 P
• SMILES: [Au](Cl)[P](Oc1c(cccc1)I)(Oc1c(cccc1)I)Oc1c(cccc1)I
• Title of publication: Rationale for the sluggish oxidative addition of aryl halides to Au(I)
• Authors of publication: Madeleine Livendahl; Charles Goehry; Feliu Maseras; Antonio M. Echavarren
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1533
• a: 11.0595 ± 0.0005 Å
• b: 12.7552 ± 0.0006 Å
• c: 16.4234 ± 0.0008 Å
• α: 90°
• β: 105.019 ± 0.001°
• γ: 90°
• Cell volume: 2237.64 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No