Information card for entry 1518657

Structure parameters

• Formula: C14 H11 N5
• Calculated formula: C14 H11 N5
• SMILES: n1c2n(cnc2c(nc1)c1c(C#N)cccc1)CC
• Title of publication: Cobalt-Catalyzed C-H Cyanation of (Hetero)arenes and 6-Arylpurines with N-Cyanosuccinimide as a New Cyanating Agent.
• Authors of publication: Pawar, Amit B.; Chang, Sukbok
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 660 - 663
• a: 7.9667 ± 0.0003 Å
• b: 8.6666 ± 0.0004 Å
• c: 9.6847 ± 0.0004 Å
• α: 109.198 ± 0.002°
• β: 107.554 ± 0.002°
• γ: 92.006 ± 0.002°
• Cell volume: 595.36 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1012
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No