Information card for entry 7158418

Structure parameters

• Formula: C9 H7 F N2
• Calculated formula: C9 H7 F N2
• SMILES: c1ccc(c(/C=C(C)\C#N)n1)F
• Title of publication: Understanding Cu(II)-based systems for C(sp³)-H bond functionalization: insights into the synthesis of aza-heterocycles.
• Authors of publication: Camats, Marc; Favier, Isabelle; Mallet-Ladeira, Sonia; Pla, Daniel; Gómez, Montserrat
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 219 - 227
• a: 9.9462 ± 0.0008 Å
• b: 11.8055 ± 0.0009 Å
• c: 7.1741 ± 0.0007 Å
• α: 90°
• β: 109.811 ± 0.005°
• γ: 90°
• Cell volume: 792.53 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0835
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.2489
• Weighted residual factors for all reflections included in the refinement: 0.2555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No