Information card for entry 2242323

Structure parameters

• Common name: I3CN
• Chemical name: 2,4,6-Triiodobenzonitrile
• Formula: C7 H2 I3 N
• Calculated formula: C7 H2 I3 N
• SMILES: Ic1c(C#N)c(I)cc(I)c1
• Title of publication: Crystal structures of 2,4,6-triiodobenzonitrile and 2,4,6-triiodophenyl isocyanide
• Authors of publication: Noland, Wayland E.; Britton, Doyle; Sutton, Gregory K.; Schneerer, Andrew K.; Tritch, Kenneth J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 98 - 102
• a: 7.0593 ± 0.0004 Å
• b: 10.5346 ± 0.0005 Å
• c: 13.0658 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 971.66 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 74
• Hermann-Mauguin space group symbol: I m m a
• Hall space group symbol: -I 2b 2
• Residual factor for all reflections: 0.0142
• Residual factor for significantly intense reflections: 0.0134
• Weighted residual factors for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections included in the refinement: 0.0302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes