Information card for entry 1554493

Structure parameters

• Formula: C20 H14 N2
• Calculated formula: C20 H14 N2
• SMILES: c1cccnc1c1c(/C=C/c2ccccc2)cc(cc1)C#N
• Title of publication: ReI-Catalyzed highly regio- and stereoselective C‒H addition to terminal and internal alkynes
• Authors of publication: Chang, Yu-Che; Prakash, Sekar; Cheng, Chien-Hong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 432
• a: 3.9188 ± 0.0004 Å
• b: 12.5127 ± 0.0013 Å
• c: 15.3057 ± 0.0015 Å
• α: 101.08 ± 0.005°
• β: 96.416 ± 0.005°
• γ: 92.665 ± 0.005°
• Cell volume: 730.13 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No