Information card for entry 1519670

Structure parameters

• Chemical name: 1-(2,5-Dihydro-1-1H-pyrrol-1-yl)-3-iodoprop-2-yn-1-one
• Formula: C7 H6 I N O
• Calculated formula: C7 H6 I N O
• SMILES: IC#CC(=O)N1CC=CC1
• 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: 10.5832 ± 0.0005 Å
• b: 15.6631 ± 0.0006 Å
• c: 9.8457 ± 0.0005 Å
• α: 90°
• β: 96.447 ± 0.005°
• γ: 90°
• Cell volume: 1621.76 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No