Information card for entry 4085637

Structure parameters

• Formula: C64 H50 Ag2 Cl6 F12 N6
• Calculated formula: C64 H50 Ag2 Cl6 F12 N6
• SMILES: [Ag]1([Cl][Ag]([Cl]1)=c1n2c(cn1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)cccc2c1cc(cc(c1)C(F)(F)F)C(F)(F)F)=c1n2c(cn1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)cccc2c1cc(cc(c1)C(F)(F)F)C(F)(F)F.ClCCl.ClCCl
• 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: 11.4803 ± 0.0005 Å
• b: 12.0702 ± 0.0006 Å
• c: 13.5796 ± 0.0006 Å
• α: 70.31 ± 0.002°
• β: 82.594 ± 0.002°
• γ: 63.025 ± 0.002°
• Cell volume: 1578.3 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No