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Information card for entry 2231652
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| Coordinates | 2231652.cif |
|---|---|
| Structure factors | 2231652.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3,3'-Diphenyl-1,1'-(butane-1,4-diyl)dithiourea |
|---|---|
| Chemical name | 3-phenyl-1-{4-[(phenylcarbamothioyl)amino]butyl}thiourea |
| Formula | C18 H22 N4 S2 |
| Calculated formula | C18 H22 N4 S2 |
| SMILES | S=C(Nc1ccccc1)NCCCCNC(=S)Nc1ccccc1 |
| Title of publication | 3,3'-Diphenyl-1,1'-(butane-1,4-diyl)dithiourea |
| Authors of publication | Pansuriya, Pramod; Friedrich, Holger B.; Maguire, Glenn E. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2380 |
| a | 9.6795 ± 0.0003 Å |
| b | 7.8677 ± 0.0003 Å |
| c | 12.3213 ± 0.0004 Å |
| α | 90° |
| β | 105.816 ± 0.002° |
| γ | 90° |
| Cell volume | 902.81 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0448 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2231652.cif 2231652.hkl |
| 181238 | 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 2/23/16. |
2231652.cif 2231652.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. |
2231652.cif 2231652.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231652.cif 2231652.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. | 2231652.cif 2231652.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231652.cif 2231652.hkl |
| 27782 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231652 via cif-deposit CGI script. |
2231652.cif |
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Users of the data should acknowledge the original authors of the
structural data.