Information card for entry 1515524

Structure parameters

• Formula: C27 H30 Au I N2
• Calculated formula: C27 H30 Au I N2
• SMILES: [Au](I)=C1N(c2c(C)cc(cc2C)C)C=CN1c1c(cc(cc1C)C)C.c1ccccc1
• 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: 9.1235 ± 0.0014 Å
• b: 7.999 ± 0.002 Å
• c: 34.742 ± 0.012 Å
• α: 90°
• β: 94.181 ± 0.0018°
• γ: 90°
• Cell volume: 2528.7 ± 1.1 ų
• Cell temperature: 116 K
• Ambient diffraction temperature: 116 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: 0.1467
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.2494
• Weighted residual factors for all reflections included in the refinement: 0.2665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No