Information card for entry 4503373

Structure parameters

• Formula: C13 H10 I N O
• Calculated formula: C13 H10 I N O
• SMILES: Ic1ccccc1NC(=O)c1ccccc1
• Title of publication: The NH···X (X = Cl, Br, and I) Hydrogen-Bonding Pattern in Aromatic Amides: A Crystallographic and1H NMR Study
• Authors of publication: Zhu, Yuan-Yuan; Yi, Hui-Ping; Li, Chuang; Jiang, Xi-Kui; Li, Zhan-Ting
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 1294
• a: 8.5661 ± 0.0007 Å
• b: 9.3203 ± 0.0007 Å
• c: 30.749 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2455 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No