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Information card for entry 2229934
Preview
| Coordinates | 2229934.cif |
|---|---|
| Structure factors | 2229934.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cis</i>-Bis[1,1-dibenzyl-3-(furan-2-ylcarbonyl)thioureato- κ^2^<i>O</i>,<i>S</i>]copper(II) |
|---|---|
| Formula | C40 H34 Cu N4 O4 S2 |
| Calculated formula | C40 H34 Cu N4 O4 S2 |
| SMILES | [Cu]12(OC(=NC(=[S]1)N(Cc1ccccc1)Cc1ccccc1)c1occc1)[S]=C(N=C(O2)c1occc1)N(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | <i>cis</i>-Bis[1,1-dibenzyl-3-(furan-2-ylcarbonyl)thioureato-κ^2^<i>O</i>,<i>S</i>]copper(II) |
| Authors of publication | Pérez, Hiram; da Silva, Cecilia C. P.; Plutín, Ana M.; de Simone, Carlos A.; Ellena, Javier |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m621 |
| a | 18.839 ± 0.0003 Å |
| b | 10.873 ± 0.0002 Å |
| c | 19.62 ± 0.0003 Å |
| α | 90° |
| β | 114.748 ± 0.001° |
| γ | 90° |
| Cell volume | 3649.79 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181220 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229934.cif 2229934.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229934.cif 2229934.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229934.cif 2229934.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. | 2229934.cif 2229934.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229934.cif 2229934.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229934.cif 2229934.hkl |
| 19988 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229934 via cif-deposit CGI script. |
2229934.cif |
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Users of the data should acknowledge the original authors of the
structural data.