Information card for entry 4035975

Structure parameters

• Chemical name: 2,5-difluoro-4-(naphthalen-1-yl)benzonitrile
• Formula: C17 H9 F2 N
• Calculated formula: C17 H9 F2 N
• SMILES: Fc1c(cc(F)c(c2c3ccccc3ccc2)c1)C#N
• Title of publication: Radical Anions of Aromatic Carbonitriles as Reagents for Arylation of Fluorinated Benzonitriles.
• Authors of publication: Peshkov, Roman Yu; Wang, Chunyan; Panteleeva, Elena V.; Rybalova, Tatyana V.; Tretyakov, Evgeny V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 963 - 972
• a: 7.246 ± 0.0005 Å
• b: 25.6754 ± 0.0018 Å
• c: 7.4701 ± 0.0005 Å
• α: 90°
• β: 113.808 ± 0.003°
• γ: 90°
• Cell volume: 1271.5 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No