Information card for entry 2021309

Structure parameters

• Chemical name: 4-[(4-Iodophenyl)carbonyl]morpholine
• Formula: C11 H12 I N O2
• Calculated formula: C11 H12 I N O2
• SMILES: c1c(ccc(c1)I)C(=O)N1CCOCC1
• Title of publication: Structures and energetic properties of 4-halobenzamides
• Authors of publication: Piontek, Aleksandra; Bisz, Elwira; Dziuk, Błażej; Szostak, Roman; Szostak, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• a: 10.5193 ± 0.0003 Å
• b: 12.2078 ± 0.0004 Å
• c: 8.8674 ± 0.0003 Å
• α: 90°
• β: 93.763 ± 0.003°
• γ: 90°
• Cell volume: 1136.27 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0208
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes