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Information card for entry 2228615
Preview
| Coordinates | 2228615.cif |
|---|---|
| Structure factors | 2228615.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11- tetraazacyclotetradecane)copper(II) bis[<i>O</i>,<i>O</i>'-(<i>o</i>-phenylene)dithiophosphate] |
|---|---|
| Formula | C28 H44 Cu N4 O4 P2 S4 |
| Calculated formula | C28 H44 Cu N4 O4 P2 S4 |
| SMILES | C1C[NH]2C(C[C@H](C)[NH]3[Cu]42[NH]1[C@@H](CC(C)(C)[NH]4CC3)C)(C)C.c12OP(Oc2cccc1)(=S)[S-].c12OP(Oc2cccc1)(=S)[S-] |
| Title of publication | (<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)copper(II) bis[<i>O</i>,<i>O</i>'-(<i>o</i>-phenylene)dithiophosphate] |
| Authors of publication | Feng, Jian-Shen; Zou, Li-Ke; Xie, Bin; Xiang, Yang-Guang; Lai, Chuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1593 |
| a | 12.3107 ± 0.0004 Å |
| b | 12.1612 ± 0.0003 Å |
| c | 12.3703 ± 0.0004 Å |
| α | 90° |
| β | 107.136 ± 0.003° |
| γ | 90° |
| Cell volume | 1769.78 ± 0.1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (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 2/22/86. |
2228615.cif 2228615.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. |
2228615.cif 2228615.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228615.cif 2228615.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. | 2228615.cif 2228615.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228615.cif 2228615.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228615.cif 2228615.hkl |
| 5805 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228612, 2228613, 2228614, 2228615, 2228616, 2228617, 2228618, 2228619, 2228620, 2228621 via cif-deposit CGI script. |
2228615.cif |
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Users of the data should acknowledge the original authors of the
structural data.