Information card for entry 7126641

Structure parameters

• Formula: C18 H10 I N5
• Calculated formula: C18 H10 I N5
• SMILES: I/C(=C\1C(C(N=N#N)c2c1cccc2)(C#N)C#N)c1ccccc1
• Title of publication: Photo-driven haloazidation cyclization of 1,5-enynes having cyano groups with TMSN₃ and NIS/NCS/NBS under metal-free conditions.
• Authors of publication: Zou, Long; Wang, Lei; Sun, Li; Xie, Xiaofei; Li, Pinhua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 57
• Pages of publication: 7933 - 7936
• a: 8.547 ± 0.003 Å
• b: 10.078 ± 0.004 Å
• c: 10.245 ± 0.004 Å
• α: 92.009 ± 0.007°
• β: 106.09 ± 0.006°
• γ: 100.898 ± 0.006°
• Cell volume: 829 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No