Information card for entry 2243519

Structure parameters

• Chemical name: 2,6-Diiodo-4-nitrotoluene
• Formula: C7 H5 I2 N O2
• Calculated formula: C7 H5 I2 N O2
• SMILES: Ic1cc(N(=O)=O)cc(I)c1C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2,6-diiodo-4-nitrotoluene and 2,4,6-tribromotoluene
• Authors of publication: Medjroubi, Mohamed Larbi; Boudjada, Ali; Hamdouni, Noudjoud; Brihi, Ouarda; Jeannin, Olivier; Meinnel, Jean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1391 - 1397
• a: 4.3815 ± 0.0002 Å
• b: 15.3348 ± 0.0006 Å
• c: 14.5894 ± 0.0006 Å
• α: 90°
• β: 96.588 ± 0.001°
• γ: 90°
• Cell volume: 973.78 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes