Information card for entry 7210743

Structure parameters

• Formula: C11 H8 I N3 O
• Calculated formula: C11 H8 I N3 O
• SMILES: c1cncc(C(=O)Nc2ccc(cc2)I)n1
• Title of publication: Effect of halogen bonding interaction on supramolecular assembly of halogen-substituted phenylpyrazinamides
• Authors of publication: Khavasi, Hamid Reza; Tehrani, Alireza Azhdari
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3222
• a: 5.9493 ± 0.0005 Å
• b: 7.6138 ± 0.0008 Å
• c: 12.9655 ± 0.0012 Å
• α: 79.339 ± 0.008°
• β: 85.153 ± 0.008°
• γ: 69.377 ± 0.007°
• Cell volume: 540.05 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No