Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237154
Preview
| Coordinates | 2237154.cif |
|---|---|
| Structure factors | 2237154.hkl |
| Original IUCr paper | HTML |
| Chemical name | Chlorido[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione- κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) acetronitrile monosolvate |
|---|---|
| Formula | C40 H36 Cl Cu N4 P2 S |
| Calculated formula | C40 H36 Cl Cu N4 P2 S |
| SMILES | [Cu](Cl)([S]=c1[nH]nc[nH]1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC |
| Title of publication | Chlorido[1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) acetronitrile monosolvate |
| Authors of publication | Wani, Kofsoh; Pakawatchai, Chaveng; Saithong, Saowanit |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | m34 - m35 |
| a | 10.2348 ± 0.0004 Å |
| b | 16.4046 ± 0.0007 Å |
| c | 22.3632 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3754.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/71. |
2237154.cif 2237154.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237154.cif 2237154.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237154.cif 2237154.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. | 2237154.cif 2237154.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237154.cif 2237154.hkl |
| 73375 | 2013-02-20 | cif/ Adding structures of 2237154 via cif-deposit CGI script. |
2237154.cif |
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.