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Information card for entry 2239545
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| Coordinates | 2239545.cif |
|---|---|
| Structure factors | 2239545.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3DBNS |
|---|---|
| Chemical name | <i>N</i>,<i>N</i>'-(Propane-1,3-diyl)dibenzothioamide |
| Formula | C17 H18 N2 S2 |
| Calculated formula | C17 H18 N2 S2 |
| SMILES | S=C(c1ccccc1)NCCCNC(=S)c1ccccc1 |
| Title of publication | <i>N</i>,<i>N</i>'-(Propane-1,3-diyl)dibenzothioamide |
| Authors of publication | Nagasawa, Masayuki; Sasanuma, Yuji; Masu, Hyuma |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o639 |
| a | 8.36521 ± 0.00009 Å |
| b | 14.13395 ± 0.00014 Å |
| c | 26.9223 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3183.12 ± 0.06 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239545.cif 2239545.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239545.cif 2239545.hkl |
| 181314 | 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 2/23/95. |
2239545.cif 2239545.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. |
2239545.cif 2239545.hkl |
| 113313 | 2014-05-10 | cif/ hkl/ Adding structures of 2239545 via cif-deposit CGI script. |
2239545.cif 2239545.hkl |
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Users of the data should acknowledge the original authors of the
structural data.