Information card for entry 4085634

Structure parameters

• Formula: C29 H27 Cl F N3 O
• Calculated formula: C29 H27 Cl F N3 O
• SMILES: Fc1ccc(c2n3c[n+](N4[C@@H](CC[C@H]4c4ccccc4)c4ccccc4)cc3ccc2)cc1.[Cl-].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: 32.2621 ± 0.001 Å
• b: 32.2621 ± 0.001 Å
• c: 12.7055 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11452.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1875
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No