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Information card for entry 8102464
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| Coordinates | 8102464.cif |
|---|
| Chemical name | 1-(2-chloro-1-(4-chlorophenyl)-2-nitropropyl)pyrrolidine-2,5-dione |
|---|---|
| Formula | C13 H12 Cl2 N2 O4 |
| Calculated formula | C13 H12 Cl2 N2 O4 |
| SMILES | C1(=O)CCC(=O)N1[C@H](c1ccc(cc1)Cl)[C@@](C)(Cl)N(=O)=O.C1(=O)CCC(=O)N1[C@@H](c1ccc(cc1)Cl)[C@](C)(Cl)N(=O)=O |
| Title of publication | Crystal structure of 1-(2-chloro-1-(4-chlorophenyl)-2-nitropropyl)pyrrolidine-2,5-dione, C13H12Cl2N2O4 |
| Authors of publication | Sanjun Zhi |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 3 |
| Pages of publication | 451 |
| a | 6.8902 ± 0.0014 Å |
| b | 12.817 ± 0.003 Å |
| c | 16.68 ± 0.003 Å |
| α | 90° |
| β | 101.811 ± 0.003° |
| γ | 90° |
| Cell volume | 1441.9 ± 0.5 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0941 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102464.cif |
| 80857 | 2013-04-08 | hkl/4 Adding experimental data for several structures downloaded from Inorg. Chem. 2012. Also a few minor cif fixes. |
8102464.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102464.cif |
| 13203 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102464 via cif-deposit CGI script. |
8102464.cif |
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