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Information card for entry 2234905
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| Coordinates | 2234905.cif |
|---|---|
| Structure factors | 2234905.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Chlorobutanoyl)-3-(2-nitrophenyl)thiourea |
|---|---|
| Formula | C11 H12 Cl N3 O3 S |
| Calculated formula | C11 H12 Cl N3 O3 S |
| SMILES | ClCCCC(=O)NC(=S)Nc1c(N(=O)=O)cccc1 |
| Title of publication | 1-(4-Chlorobutanoyl)-3-(2-nitrophenyl)thiourea |
| Authors of publication | Ngah, Nurziana; Kadir, Maisara; Yamin, Bohari M.; Yusof, M. Sukeri M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1801 |
| a | 14.593 ± 0.004 Å |
| b | 11.288 ± 0.003 Å |
| c | 17.828 ± 0.005 Å |
| α | 90° |
| β | 110.765 ± 0.005° |
| γ | 90° |
| Cell volume | 2746 ± 1.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181271 (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 2/23/49. |
2234905.cif 2234905.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. |
2234905.cif 2234905.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234905.cif 2234905.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. | 2234905.cif 2234905.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234905.cif 2234905.hkl |
| 61522 | 2012-07-05 | cif/ Adding structures of 2234905 via cif-deposit CGI script. |
2234905.cif |
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Users of the data should acknowledge the original authors of the
structural data.