Information card for entry 1519674

Structure parameters

• Chemical name: 3-Iodopropiolamide acetonitrile complex
• Formula: C5 H5 I N2 O
• Calculated formula: C5 H5 I N2 O
• SMILES: IC#CC(=O)N.C(#N)C
• Title of publication: The iodine‒oxygen halogen bond: solid-state structures of 3-iodopropiolamides
• Authors of publication: Kratzer, Philipp; Ramming, Bastian; Römisch, Steven; Maas, Gerhard
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 24
• Pages of publication: 4486
• a: 10.812 ± 0.0004 Å
• b: 8.1725 ± 0.0002 Å
• c: 9.279 ± 0.0003 Å
• α: 90°
• β: 102.202 ± 0.004°
• γ: 90°
• Cell volume: 801.38 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No