Information card for entry 2108801

Structure parameters

• Common name: 4'-Iodo-3-fluorochalcone
• Chemical name: (2<i>E</i>)-3-(3-Fluorophenyl)-1-(4-iodophenyl)prop-2-en-1-one
• Formula: C15 H10 F I O
• Calculated formula: C15 H10 F I O
• SMILES: Ic1ccc(C(=O)/C=C/c2cc(F)ccc2)cc1
• Title of publication: Structural effects of halogen bonding in iodochalcones
• Authors of publication: Hamilton, Victoria; Harris, Connah; Hall, Charlie L.; Potticary, Jason; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Pridmore, Natalie E.; Sparkes, Hazel A.; Hall, Simon R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• a: 6.12 ± 0.0002 Å
• b: 10.7976 ± 0.0003 Å
• c: 20.3875 ± 0.0007 Å
• α: 103.101 ± 0.002°
• β: 95.16 ± 0.002°
• γ: 98.186 ± 0.002°
• Cell volume: 1288.32 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes