Information card for entry 4085640

Structure parameters

• Formula: C38 H43 Au Cl N3
• Calculated formula: C38 H43 Au Cl N3
• SMILES: [Au](Cl)=C1N2C(=CN1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)C=CC=C2c1c(cc(cc1C(C)C)C(C)C)C(C)C
• 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: 32.367 ± 0.003 Å
• b: 32.367 ± 0.003 Å
• c: 17.135 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15546 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No