Information card for entry 1546420

Structure parameters

• Formula: C14 H10 I N
• Calculated formula: C14 H10 I N
• SMILES: I/C(=C(/C#N)c1cc2c(cc1)cccc2)C
• Title of publication: Copper-Catalyzed Regio- and Stereoselective Iodocyanation and Dicyanation of Alkynes with Cyanogen Iodide.
• Authors of publication: Sakata, Naoki; Sasakura, Kohei; Matsushita, Gaku; Okamoto, Kazuhiro; Ohe, Kouichi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3422 - 3425
• a: 11.167 ± 0.003 Å
• b: 8.117 ± 0.002 Å
• c: 13.629 ± 0.004 Å
• α: 90°
• β: 105.213 ± 0.004°
• γ: 90°
• Cell volume: 1192.1 ± 0.6 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 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: 0.035
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No