Information card for entry 4081018

Structure parameters

• Common name: IMesAuCl2PyrPF6
• Formula: C26 H29 Au Cl2 F6 N3 P
• Calculated formula: C26 H29 Au Cl2 F6 N3 P
• SMILES: [Au](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([n]1ccccc1)(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• 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: 12.3476 ± 0.0002 Å
• b: 9.5432 ± 0.0002 Å
• c: 25.643 ± 0.0005 Å
• α: 90°
• β: 101.492 ± 0.001°
• γ: 90°
• Cell volume: 2961.08 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No