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Information card for entry 2239255
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| Coordinates | 2239255.cif |
|---|---|
| Structure factors | 2239255.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Methyl 5-iodo-2-methoxybenzoate |
|---|---|
| Formula | C9 H9 I O3 |
| Calculated formula | C9 H9 I O3 |
| SMILES | COC(=O)c1cc(I)ccc1OC |
| Title of publication | Methyl 5-iodo-2-methoxybenzoate |
| Authors of publication | Lundvall, Fredrik; Wragg, David Stephen; Dietzel, Pascal D. C.; Fjellvåg, Helmer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o462 |
| a | 4.3378 ± 0.0007 Å |
| b | 7.069 ± 0.0011 Å |
| c | 33.12 ± 0.005 Å |
| α | 90° |
| β | 92.727 ± 0.002° |
| γ | 90° |
| Cell volume | 1014.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0342 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181892 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239255.cif 2239255.hkl |
| 181311 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/92. |
2239255.cif 2239255.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239255.cif 2239255.hkl |
| 108827 | 2014-04-03 | cif/ hkl/ Adding structures of 2239255 via cif-deposit CGI script. |
2239255.cif 2239255.hkl |
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Users of the data should acknowledge the original authors of the
structural data.