Information card for entry 7213896

Structure parameters

• Formula: C17 H12 I N O
• Calculated formula: C17 H12 I N O
• SMILES: c1c2ccccc2ccc1C(=O)Nc1ccc(cc1)I
• 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: 32.1685 ± 0.0016 Å
• b: 10.7211 ± 0.0004 Å
• c: 8.2676 ± 0.0005 Å
• α: 90°
• β: 95.678 ± 0.004°
• γ: 90°
• Cell volume: 2837.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No