Information card for entry 4517176

Structure parameters

• Formula: C18 H15 F N2 O
• Calculated formula: C18 H15 F N2 O
• SMILES: Fc1ccc(cc1Cc1ccc(OC)cc1)c1ncccn1
• Title of publication: Late-Stage Diversification by Selectivity Switch in meta-C‒H Activation: Evidence for Singlet Stabilization
• Authors of publication: Korvorapun, Korkit; Kuniyil, Rositha; Ackermann, Lutz
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 435
• a: 8.1191 ± 0.0004 Å
• b: 5.6386 ± 0.0003 Å
• c: 31.0628 ± 0.0017 Å
• α: 90°
• β: 93.276 ± 0.002°
• γ: 90°
• Cell volume: 1419.74 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No