Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233884
Preview
| Coordinates | 2233884.cif |
|---|---|
| Structure factors | 2233884.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea |
|---|---|
| Chemical name | 3-benzoyl-1-benzyl-1-(2- {benzyl[(phenylformamido)methanethioyl]amino}ethyl)thiourea |
| Formula | C32 H30 N4 O2 S2 |
| Calculated formula | C32 H30 N4 O2 S2 |
| SMILES | S=C(N(Cc1ccccc1)CCN(C(=S)NC(=O)c1ccccc1)Cc1ccccc1)NC(=O)c1ccccc1 |
| Title of publication | 3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea |
| Authors of publication | Okuniewski, Andrzej; Chojnacki, Jaroslaw; Becker, Barbara |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o619 - o620 |
| a | 4.7767 ± 0.0002 Å |
| b | 25.1653 ± 0.0016 Å |
| c | 11.9998 ± 0.0008 Å |
| α | 90° |
| β | 91.585 ± 0.005° |
| γ | 90° |
| Cell volume | 1441.91 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.07 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2233884.cif 2233884.hkl |
| 181260 | 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 2/23/38. |
2233884.cif 2233884.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. |
2233884.cif 2233884.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233884.cif 2233884.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. | 2233884.cif 2233884.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233884.cif 2233884.hkl |
| 51136 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233884 via cif-deposit CGI script. |
2233884.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.