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Information card for entry 2226964
Preview
| Coordinates | 2226964.cif |
|---|---|
| Structure factors | 2226964.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-{1,8-Bis[(<i>S</i>)-1-phenylethyl]- 1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-κ<i>N</i>)copper(II) |
|---|---|
| Formula | C26 H38 Cu N8 S2 |
| Calculated formula | C26 H38 Cu N8 S2 |
| SMILES | [Cu]123([NH]4CN(C[NH]1CC[NH]2CN(C[NH]3CC4)[C@H](c1ccccc1)C)[C@H](c1ccccc1)C)(N=C=S)N=C=S |
| Title of publication | <i>trans</i>-{1,8-Bis[(<i>S</i>)-1-phenylethyl]-1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-κ<i>N</i>)copper(II) |
| Authors of publication | Shin, Jong Won; Rowthu, Sankara Rao; Ryoo, Jae Jeong; Min, Kil Sik |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | m919 - m920 |
| a | 6.5976 ± 0.0005 Å |
| b | 14.7609 ± 0.0011 Å |
| c | 15.2847 ± 0.0012 Å |
| α | 90° |
| β | 99.952 ± 0.002° |
| γ | 90° |
| Cell volume | 1466.13 ± 0.19 Å3 |
| Cell temperature | 195 ± 2 K |
| Ambient diffraction temperature | 195 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0882 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181190 (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 2/22/69. |
2226964.cif 2226964.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. |
2226964.cif 2226964.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226964.cif 2226964.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. | 2226964.cif 2226964.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226964.cif 2226964.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226964.cif 2226964.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226964.cif |
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Users of the data should acknowledge the original authors of the
structural data.