Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240506
Preview
| Coordinates | 2240506.cif |
|---|---|
| Structure factors | 2240506.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis{(<i>Z</i>)-(benzylamino)[(5<i>Z</i>)-2-(benzylimino-κ<i>N</i>)-5-(2-methoxy-2-oxoethylidene)-4-oxothiolan-3-ylidene]methanethiolato-κ<i>S</i>}copper(II) |
|---|---|
| Formula | C44 H38 Cu N4 O6 S4 |
| Calculated formula | C44 H38 Cu N4 O6 S4 |
| SMILES | [Cu]12(SC(=C3C(=O)\C(=C\C(=O)OC)SC3=[N]1Cc1ccccc1)NCc1ccccc1)SC(=C1C(=O)C(=C\C(=O)OC)\SC1=[N]2Cc1ccccc1)NCc1ccccc1 |
| Title of publication | Crystal structure of bis{(<i>Z</i>)-(benzylamino)[(5<i>Z</i>)-2-(benzylimino-κ<i>N</i>)-5-(2-methoxy-2-oxoethylidene)-4-oxothiolan-3-ylidene]methanethiolato-κ<i>S</i>}copper(II) |
| Authors of publication | Obydennov, Konstantin; Khamidullina, Liliya; Slepukhin, Pavel; Morzherin, Yury |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | m93 - m94 |
| a | 10.7595 ± 0.0006 Å |
| b | 11.6318 ± 0.0005 Å |
| c | 18.8162 ± 0.0008 Å |
| α | 104.846 ± 0.004° |
| β | 91.038 ± 0.004° |
| γ | 109.119 ± 0.004° |
| Cell volume | 2137.26 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1278 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240506.cif 2240506.hkl |
| 181325 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/05. |
2240506.cif 2240506.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240506.cif 2240506.hkl |
| 134240 | 2015-03-22 | cif/ hkl/ Adding structures of 2240506 via cif-deposit CGI script. |
2240506.cif 2240506.hkl |
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.