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Information card for entry 2228952
Preview
| Coordinates | 2228952.cif |
|---|---|
| Structure factors | 2228952.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(2-Chloro-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione |
|---|---|
| Formula | C13 H11 Cl N2 O6 |
| Calculated formula | C13 H11 Cl N2 O6 |
| SMILES | Clc1cc(N(=O)=O)ccc1NC=C1C(=O)OC(OC1=O)(C)C |
| Title of publication | 5-[(2-Chloro-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione |
| Authors of publication | Lan, Xian-Qiu; Zhang, Xiao-Feng; Yang, Ying-Hong; Luo, You-Fu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o392 |
| a | 13.585 ± 0.0005 Å |
| b | 5.04379 ± 0.00014 Å |
| c | 21.0272 ± 0.0007 Å |
| α | 90° |
| β | 104.427 ± 0.004° |
| γ | 90° |
| Cell volume | 1395.35 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181210 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228952.cif 2228952.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228952.cif 2228952.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228952.cif 2228952.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228952.cif 2228952.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228952.cif 2228952.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228952.cif 2228952.hkl |
| 11970 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228952 via cif-deposit CGI script. |
2228952.cif |
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Users of the data should acknowledge the original authors of the
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