Information card for entry 1546273

Structure parameters

• Formula: C16 H14 N2
• Calculated formula: C16 H14 N2
• SMILES: n1(/C=N/c2ccc(cc2)C)ccc2c1cccc2
• Title of publication: Dual Activation of Nucleophiles and Electrophiles by N-Heterocyclic Carbene Organocatalysis: Chemoselective N-Imination of Indoles with Isocyanides.
• Authors of publication: Kim, Jungwon; Hong, Soon Hyeok
• Journal of publication: Organic letters
• Year of publication: 2017
• a: 11.3407 ± 0.0015 Å
• b: 9.2307 ± 0.0014 Å
• c: 12.6634 ± 0.0017 Å
• α: 90°
• β: 109.296 ± 0.006°
• γ: 90°
• Cell volume: 1251.2 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 3
• 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: 0.0978
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No