Information card for entry 4038055

Structure parameters

• Formula: C18 H14 F0 N2 O0
• Calculated formula: C18 H14 N2
• SMILES: c1(cc(ccc1)c1ncccn1)/C=C/c1ccccc1
• Title of publication: Ruthenium-Catalyzed <i>meta</i>-Selective C_Ar-H Bond Formylation of Arenes.
• Authors of publication: Jia, Chunqi; Wu, Nini; Cai, Xiaofeng; Li, Gang; Zhong, Lei; Zou, Lei; Cui, Xiuling
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 6
• Pages of publication: 4536 - 4542
• a: 16.003 ± 0.003 Å
• b: 7.6071 ± 0.0015 Å
• c: 11.779 ± 0.002 Å
• α: 90°
• β: 108.82 ± 0.03°
• γ: 90°
• Cell volume: 1357.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.108
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2426
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No