Information card for entry 7204680

Structure parameters

• Common name: 4-iodoaniline
• Chemical name: 4-iodoaniline
• Formula: C6 H6 I N
• Calculated formula: C6 H6 I N
• SMILES: Ic1ccc(N)cc1
• Title of publication: Supramolecular equivalence of halogen, ethynyl and hydroxy groups. A comparison of the crystal structures of some 4-substituted anilines
• Authors of publication: Dey, Archan; Jetti, Ram K. R.; Boese, Roland; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 43
• Pages of publication: 248
• a: 8.422 ± 0.007 Å
• b: 4.965 ± 0.004 Å
• c: 8.645 ± 0.007 Å
• α: 90°
• β: 109.79 ± 0.013°
• γ: 90°
• Cell volume: 340.1 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No