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Information card for entry 2239115
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| Coordinates | 2239115.cif |
|---|---|
| Structure factors | 2239115.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Ethyl-5-iodoindoline-2,3-dione |
|---|---|
| Formula | C10 H8 I N O2 |
| Calculated formula | C10 H8 I N O2 |
| SMILES | CCN1c2ccc(cc2C(=O)C1=O)I |
| Title of publication | 1-Ethyl-5-iodoindoline-2,3-dione |
| Authors of publication | Wang, Lei; Shen, Yu-Xiang; Dong, Jian-Tong; Zhang, Man; Fang, Qi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o67 |
| a | 9.9658 ± 0.0002 Å |
| b | 10.1453 ± 0.0002 Å |
| c | 11.3007 ± 0.0002 Å |
| α | 71.188 ± 0.001° |
| β | 72.599 ± 0.001° |
| γ | 84.434 ± 0.001° |
| Cell volume | 1032.04 ± 0.04 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.0291 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0608 |
| Weighted residual factors for all reflections included in the refinement | 0.0656 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239115.cif 2239115.hkl |
| 181310 | 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 2/23/91. |
2239115.cif 2239115.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. |
2239115.cif 2239115.hkl |
| 105004 | 2014-03-11 | cif/ hkl/ Adding structures of 2239115 via cif-deposit CGI script. |
2239115.cif 2239115.hkl |
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Users of the data should acknowledge the original authors of the
structural data.