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Information card for entry 2231861
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| Coordinates | 2231861.cif |
|---|---|
| Structure factors | 2231861.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Imino-3-(2-nitrophenyl)-1,3-thiazolidin-4-one |
|---|---|
| Formula | C9 H7 N3 O3 S |
| Calculated formula | C9 H7 N3 O3 S |
| SMILES | C1(SCC(=O)N1c1c(cccc1)N(=O)=O)=N |
| Title of publication | 2-Imino-3-(2-nitrophenyl)-1,3-thiazolidin-4-one |
| Authors of publication | Zia-ur-Rehman, Muhammad; Elsegood, Mark R. J.; Arshad, Muhammad Nadeem; Asiri, Abdullah M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2564 |
| a | 7.3036 ± 0.0005 Å |
| b | 16.4409 ± 0.001 Å |
| c | 8.2455 ± 0.0005 Å |
| α | 90° |
| β | 102.132 ± 0.0009° |
| γ | 90° |
| Cell volume | 967.99 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0903 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181240 (current) | 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 2/23/18. |
2231861.cif 2231861.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. |
2231861.cif 2231861.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231861.cif 2231861.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231861.cif 2231861.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. | 2231861.cif 2231861.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231861.cif 2231861.hkl |
| 29079 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231861 via cif-deposit CGI script. |
2231861.cif |
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Users of the data should acknowledge the original authors of the
structural data.