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Information card for entry 2229601
Preview
| Coordinates | 2229601.cif |
|---|---|
| Structure factors | 2229601.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>cis</i>-Bis{1,1-dibenzyl-3-[(furan-2-yl)carbonyl]thioureato- κ^2^<i>O</i>,<i>S</i>}nickel(II) |
|---|---|
| Formula | C40 H34 N4 Ni O4 S2 |
| Calculated formula | C40 H34 N4 Ni O4 S2 |
| SMILES | [Ni]12([S]=C(N=C(O1)c1occc1)N(Cc1ccccc1)Cc1ccccc1)[S]=C(N=C(O2)c1occc1)N(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | <i>cis</i>-Bis{1,1-dibenzyl-3-[(furan-2-yl)carbonyl]thioureato-κ^2^<i>O</i>,<i>S</i>}nickel(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 | 4 |
| Pages of publication | m504 |
| a | 18.726 ± 0.0004 Å |
| b | 10.843 ± 0.0002 Å |
| c | 19.649 ± 0.0005 Å |
| α | 90° |
| β | 114.628 ± 0.001° |
| γ | 90° |
| Cell volume | 3626.72 ± 0.14 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 | 0.0526 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181217 (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 2/22/96. |
2229601.cif 2229601.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. |
2229601.cif 2229601.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229601.cif 2229601.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. | 2229601.cif 2229601.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229601.cif 2229601.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229601.cif 2229601.hkl |
| 19057 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229601 via cif-deposit CGI script. |
2229601.cif |
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Users of the data should acknowledge the original authors of the
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