Information card for entry 4036988

Structure parameters

• Formula: C18 H11 N3
• Calculated formula: C18 H11 N3
• SMILES: n1(ccc2cccnc12)c1c(ccc2ccccc12)C#N
• Title of publication: Ruthenium-Catalyzed Direct and Selective C-H Cyanation of N-(Hetero)aryl-7-azaindoles.
• Authors of publication: Mishra, Aniket; Vats, Tripta Kumari; Deb, Indubhusan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6525 - 6534
• a: 18.9453 ± 0.0019 Å
• b: 6.9618 ± 0.0007 Å
• c: 20.894 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2755.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1657
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No