Information card for entry 2108802

Structure parameters

• Common name: 4'-Iodo-4-nitrochalcone
• Chemical name: (2<i>E</i>)-1-(4-Iodophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
• Formula: C15 H10 I N O3
• Calculated formula: C15 H10 I N O3
• SMILES: Ic1ccc(C(=O)/C=C/c2ccc(N(=O)=O)cc2)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: 17.9016 ± 0.0007 Å
• b: 5.8824 ± 0.0002 Å
• c: 25.4871 ± 0.0009 Å
• α: 90°
• β: 94.427 ± 0.002°
• γ: 90°
• Cell volume: 2675.9 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0464
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes