Information card for entry 7214467

Structure parameters

• Formula: C10 H7 I N4 O
• Calculated formula: C10 H7 I N4 O
• SMILES: c1cncc(C(=O)Nc2ccc(cn2)I)n1
• Title of publication: Strengthening N⋯X halogen bonding via nitrogen substitution in the aromatic framework of halogen-substituted arylpyrazinamides
• Authors of publication: Khavasi, Hamid Reza; Hosseini, Mahdieh; Tehrani, Alireza Azhdari; Naderi, Soheila
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4546
• a: 5.7717 ± 0.0003 Å
• b: 24.9374 ± 0.0008 Å
• c: 7.5654 ± 0.0003 Å
• α: 90°
• β: 94.819 ± 0.004°
• γ: 90°
• Cell volume: 1085.05 ± 0.08 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: 0.0912
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No