Information card for entry 2203222

Structure parameters

• Chemical name: 2,5,6-trichloro-4-iodoisophthalonitrile
• Formula: C8 Cl3 I N2
• Calculated formula: C8 Cl3 I N2
• SMILES: N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)I
• Title of publication: 2,5,6-Trichloro-4-iodoisophthalonitrile
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o184 - o186
• a: 6.3657 ± 0.0016 Å
• b: 6.3657 ± 0.0016 Å
• c: 52.125 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2112.2 ± 0.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes