Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018626
Preview
| Coordinates | 2018626.cif |
|---|---|
| Structure factors | 2018626.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>,<i>N</i>'-bis(2-ethylphenyl)-2,2'-thiodibenzamide |
|---|---|
| Formula | C30 H28 N2 O2 S |
| Calculated formula | C30 H28 N2 O2 S |
| SMILES | S(c1c(C(=O)Nc2c(cccc2)CC)cccc1)c1c(cccc1)C(=O)Nc1c(cccc1)CC |
| Title of publication | Three anilides of 2,2'-thiodibenzoic acid |
| Authors of publication | Helliwell, Madeleine; Moosun, Salma; Bhowon, Minu G.; Jhaumeer-Laulloo, Sabina; Joule, John A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o387 - o391 |
| a | 7.8786 ± 0.0001 Å |
| b | 17.3269 ± 0.0002 Å |
| c | 18.396 ± 0.0002 Å |
| α | 90° |
| β | 95.787 ± 0.001° |
| γ | 90° |
| Cell volume | 2498.47 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0364 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0917 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018626.cif 2018626.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018626.cif 2018626.hkl |
| 180855 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018626.cif 2018626.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2018626.cif 2018626.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018626.cif 2018626.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. | 2018626.cif 2018626.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018626.cif 2018626.hkl |
| 69748 | 2012-12-21 | cif/ Adding structures of 2018624, 2018625, 2018626 via cif-deposit CGI script. |
2018626.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.