Information card for entry 1557210

Structure parameters

• Chemical name: 3-(4-Iodophenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>f</i>]chromen-1-one
• Formula: C19 H13 I O2
• Calculated formula: C19 H13 I O2
• SMILES: Ic1ccc(C2Oc3ccc4ccccc4c3C(=O)C2)cc1
• Title of publication: 3-(4-Iodophenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>f</i>]chromen-1-one
• Authors of publication: Dean, Raven; Miller, Chelsea N.; Zingales, Sarah K.; Padgett, Clifford W.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 1
• Pages of publication: x200110
• a: 7.0481 ± 0.0003 Å
• b: 18.2185 ± 0.0008 Å
• c: 12.6391 ± 0.0006 Å
• α: 90°
• β: 104.947 ± 0.004°
• γ: 90°
• Cell volume: 1568.02 ± 0.12 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes