Information card for entry 2016541

Structure parameters

• Common name: 5-Iodobenzofurazan 1-oxide
• Chemical name: 5-iodobenzo-1,2,5-oxadiazole 1-oxide
• Formula: C6 H3 I N2 O2
• Calculated formula: C6 H3 I N2 O2
• SMILES: Ic1cc2non(=O)c2cc1
• Title of publication: 5-Iodobenzofurazan 1-oxide: polymorphs, pseudosymmetry and disorder
• Authors of publication: Britton, Doyle; Noland, Wayland E.; Clark, Christopher M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o187 - o190
• a: 14.392 ± 0.004 Å
• b: 7.64 ± 0.002 Å
• c: 15.284 ± 0.004 Å
• α: 90°
• β: 116.39 ± 0.01°
• γ: 90°
• Cell volume: 1505.4 ± 0.7 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes