Information card for entry 4081021

Structure parameters

• Common name: IPrAuCl3
• Formula: C27 H36 Au Cl3 N2
• Calculated formula: C27 H36 Au Cl3 N2
• SMILES: [Au](Cl)(Cl)(Cl)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Synthesis, Characterization, and Catalytic Activity of Cationic NHC Gold(III) Pyridine Complexes
• Authors of publication: Orbisaglia, Serena; Jacques, Béatrice; Braunstein, Pierre; Hueber, Damien; Pale, Patrick; Blanc, Aurélien; de Frémont, Pierre
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4153
• a: 18.828 ± 0.0003 Å
• b: 12.592 ± 0.0002 Å
• c: 24.225 ± 0.0004 Å
• α: 90°
• β: 92.759 ± 0.001°
• γ: 90°
• Cell volume: 5736.66 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No