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Information card for entry 2238487
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| Coordinates | 2238487.cif |
|---|---|
| Structure factors | 2238487.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>,<i>N</i>'-Bis(phenylcarbamothioyl)benzene-1,3-dicarboxamide |
|---|---|
| Formula | C22 H18 N4 O2 S2 |
| Calculated formula | C22 H18 N4 O2 S2 |
| SMILES | O=C(c1cccc(c1)C(=O)NC(=S)Nc1ccccc1)NC(=S)Nc1ccccc1 |
| Title of publication | <i>N</i>,<i>N</i>'-Bis(phenylcarbamothioyl)benzene-1,3-dicarboxamide |
| Authors of publication | Ngaini, Zainab; Mohd Ariff, Maya Asyikin; Wan Zullkiplee, Wan Sharifatun Handayani; Hussain, Hasnain; Rosli, Mohd Mustaqim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1374 - o1375 |
| a | 11.1812 ± 0.0002 Å |
| b | 11.5623 ± 0.0002 Å |
| c | 16.4471 ± 0.0002 Å |
| α | 101.42 ± 0.001° |
| β | 98.127 ± 0.001° |
| γ | 101.316 ± 0.001° |
| Cell volume | 2007.43 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (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 2/23/84. |
2238487.cif 2238487.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. |
2238487.cif 2238487.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238487.cif 2238487.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238487.cif 2238487.hkl |
| 88622 | 2013-10-02 | cif/ Adding structures of 2238487 via cif-deposit CGI script. |
2238487.cif |
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