Information card for entry 7213900

Structure parameters

• Formula: C16 H11 I N2 O
• Calculated formula: C16 H11 I N2 O
• SMILES: c12ccccc1ccc(C(=O)Nc1ccc(cc1)I)n2
• Title of publication: Synthon crossover between halogen⋯π and halogen⋯halogen interaction
• Authors of publication: Khavasi, Hamid Reza; Ghanbarpour, Alireza; Tehrani, Alireza Azhdari
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 749
• a: 6.548 ± 0.002 Å
• b: 17.029 ± 0.005 Å
• c: 12.714 ± 0.005 Å
• α: 90°
• β: 102.06 ± 0.03°
• γ: 90°
• Cell volume: 1386.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No