Information card for entry 4032751

Structure parameters

• Formula: C15 H8 N4
• Calculated formula: C15 H8 N4
• SMILES: c1cccc2n1cc(c1c(cccc1C#N)C#N)n2
• Title of publication: Rhodium-Catalyzed Direct Bis-cyanation of Arylimidazo[1,2-α]pyridine via Double C-H Activation.
• Authors of publication: Zhu, Xinju; Shen, Xiao-Jing; Tian, Zi-Yao; Lu, Shuai; Tian, Lu-Lu; Liu, Wen-Bo; Song, Bing; Hao, Xin-Qi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6022 - 6031
• a: 8.2318 ± 0.0004 Å
• b: 10.7603 ± 0.0009 Å
• c: 13.738 ± 0.0007 Å
• α: 90°
• β: 90.712 ± 0.005°
• γ: 90°
• Cell volume: 1216.77 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.07
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No