Information card for entry 4085639

Structure parameters

• Formula: C29.5 H28 Au Cl2 F N3 O1.5
• Calculated formula: C29.5 H28 Au Cl2 F N3 O1.5
• SMILES: [Au](Cl)=c1n2c(cn1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)cccc2c1ccc(F)cc1.ClCCl.O.O
• Title of publication: Chiral, Sterically Demanding N-Heterocyclic Carbenes Fused into a Heterobiaryl Skeleton: Design, Synthesis, and Structural Analysis
• Authors of publication: Espina, Manuela; Rivilla, Ivan; Conde, Ana; Díaz-Requejo, M. Mar; Pérez, Pedro J.; Álvarez, Eleuterio; Fernández, Rosario; Lassaletta, José M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Pages of publication: 150320082744001
• a: 13.7911 ± 0.0017 Å
• b: 19.584 ± 0.003 Å
• c: 22.609 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6106.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No