Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235606
Preview
| Coordinates | 2235606.cif |
|---|---|
| Structure factors | 2235606.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetrakis{1-[4-(1<i>H</i>-imidazol-1-yl- κ<i>N</i>^3^)phenyl]ethanone}bis(isothiocyanato-κ<i>N</i>)nickel(II) |
|---|---|
| Formula | C46 H40 N10 Ni O4 S2 |
| Calculated formula | C46 H40 N10 Ni O4 S2 |
| SMILES | [Ni]([n]1cn(cc1)c1ccc(cc1)C(=O)C)([n]1cn(cc1)c1ccc(cc1)C(=O)C)([n]1cn(cc1)c1ccc(cc1)C(=O)C)([n]1cn(cc1)c1ccc(cc1)C(=O)C)(N=C=S)N=C=S |
| Title of publication | Tetrakis{1-[4-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)phenyl]ethanone}bis(isothiocyanato-κ<i>N</i>)nickel(II) |
| Authors of publication | Zhao, Juan; Liu, Bao-Cheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m967 |
| a | 8.4816 ± 0.0004 Å |
| b | 8.8834 ± 0.0004 Å |
| c | 15.0357 ± 0.0008 Å |
| α | 85.701 ± 0.001° |
| β | 88.161 ± 0.002° |
| γ | 73.684 ± 0.001° |
| Cell volume | 1084.12 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.127 |
| Residual factor for significantly intense reflections | 0.0654 |
| Weighted residual factors for significantly intense reflections | 0.1614 |
| Weighted residual factors for all reflections included in the refinement | 0.2586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181278 (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 2/23/56. |
2235606.cif 2235606.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. |
2235606.cif 2235606.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235606.cif 2235606.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. | 2235606.cif 2235606.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235606.cif 2235606.hkl |
| 64077 | 2012-08-11 | cif/ Adding structures of 2235606 via cif-deposit CGI script. |
2235606.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.