Information card for entry 1518656

Structure parameters

• Formula: C13 H10 N4 O
• Calculated formula: C13 H10 N4 O
• SMILES: O=C1CCCc2n(c(cc12)C#N)c1ncccn1
• 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: 6.9373 ± 0.0006 Å
• b: 8.2261 ± 0.0007 Å
• c: 9.7516 ± 0.0008 Å
• α: 85.814 ± 0.004°
• β: 78.171 ± 0.004°
• γ: 89.197 ± 0.004°
• Cell volume: 543.22 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No