Information card for entry 7222294

Structure parameters

• Formula: C14 H12 I N3 O0
• Calculated formula: C14 H12 I N3
• SMILES: ICC(n1nnc2c1cccc2)c1ccccc1
• Title of publication: Iodine-Mediated Regioselective C‒N and C‒I Bonds Formation of Alkenes
• Authors of publication: sun, kai; Ma, Fengji; Liu, Lulu; Sun, Jingjing; Liu, Xin; Wang, Yachao; Zhang, Zhiguo; Zhang, Guisheng
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.7065 ± 0.0017 Å
• b: 13.352 ± 0.003 Å
• c: 11.519 ± 0.002 Å
• α: 90°
• β: 99.24 ± 0.03°
• γ: 90°
• Cell volume: 1321.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No