Information card for entry 1515521

Structure parameters

• Formula: C29 H41 Au N2 O2
• Calculated formula: C29 H41 Au N2 O2
• SMILES: [Au](=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(C)cc1C)C)OC(C)(C)C.O1CCCC1
• Title of publication: Reactivity of NHC Au(i)‒C σ-bonds with electrophiles. An investigation of their possible involvement in catalytic C‒C bond formation
• Authors of publication: Johnson, Magnus T.; Marthinus Janse van Rensburg, J.; Axelsson, Martin; Ahlquist, Mårten S. G.; Wendt, Ola F.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 2373
• a: 13.323 ± 0.002 Å
• b: 13.5457 ± 0.0019 Å
• c: 18.023 ± 0.004 Å
• α: 90°
• β: 98.623 ± 0.017°
• γ: 90°
• Cell volume: 3215.8 ± 1 ų
• Cell temperature: 112 K
• Ambient diffraction temperature: 112 K
• Number of distinct elements: 5
• 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: 0.1905
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No