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Information card for entry 1557210
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| Coordinates | 1557210.cif |
|---|---|
| Structure factors | 1557210.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247446 (current) | 2020-02-01 | cif/ hkl/ Adding structures of 1557210 via cif-deposit CGI script. |
1557210.cif 1557210.hkl |
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Users of the data should acknowledge the original authors of the
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