Information card for entry 1519671

Structure parameters

• Chemical name: 3-Iodo-1-(pyrrolidin-1-yl)prop-2-yn-1-one
• Formula: C7 H8 I N O
• Calculated formula: C7 H8 I N O
• SMILES: IC#CC(=O)N1CCCC1
• 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: 10.344 ± 0.0003 Å
• b: 15.8341 ± 0.0005 Å
• c: 10.4832 ± 0.0004 Å
• α: 90°
• β: 95.996 ± 0.003°
• γ: 90°
• Cell volume: 1707.63 ± 0.1 ų
• Cell temperature: 179.95 ± 0.1 K
• Ambient diffraction temperature: 179.95 ± 0.1 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: 0.053
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No