Information card for entry 7120642

Structure parameters

• Formula: C66 H67 Au2 Cl2 F3 N2 O4 P2 S
• Calculated formula: C66 H67 Au2 Cl2 F3 N2 O4 P2 S
• SMILES: [Au]([P](c1ccccc1)(c1ccccc1)c1ccccc1)C1=C([Au][P](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(C=[N+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F.ClCCl
• Title of publication: Catalytic domino amination and oxidative coupling of gold acetylides and isolation of key vinylene digold intermediates as a new class of ditopic N-heterocyclic carbene complexes
• Authors of publication: Zhang, Jun; Chen, Haifeng; Wang, Jiwei; Hu, Zejun; Xu, Sheng; Shi, Min
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.148 ± 0.0012 Å
• b: 18.4838 ± 0.0012 Å
• c: 19.8362 ± 0.0014 Å
• α: 90°
• β: 108.047 ± 0.001°
• γ: 90°
• Cell volume: 6326.6 ± 0.7 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 9
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No