Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226086
Preview
| Coordinates | 2226086.cif |
|---|---|
| Structure factors | 2226086.hkl |
| Original IUCr paper | HTML |
| Chemical name | [(<i>Z</i>)-1-Amino-2-cyano-2-(4,6-di-2-pyridylpyrimidin-2- yl)ethenolato]chlorido(<i>N</i>,<i>N</i>-dimethylformamide-κ>i>O</i>)zinc(II) |
|---|---|
| Formula | C20 H18 Cl N7 O2 Zn |
| Calculated formula | C20 H18 Cl N7 O2 Zn |
| SMILES | [Zn]12(Cl)(OC(=C(c3nc(c4ncccc4)cc([n]13)c1[n]2cccc1)C#N)N)[O]=CN(C)C |
| Title of publication | [(<i>Z</i>)-1-Amino-2-cyano-2-(4,6-di-2-pyridylpyrimidin-2-yl)ethenolato]chlorido(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)zinc(II) |
| Authors of publication | Jian, Fangfang; Du, Mei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | m680 |
| a | 8.561 ± 0.0017 Å |
| b | 11.25 ± 0.002 Å |
| c | 12.259 ± 0.003 Å |
| α | 110.7 ± 0.03° |
| β | 91.36 ± 0.03° |
| γ | 101.37 ± 0.03° |
| Cell volume | 1077.2 ± 0.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1458 |
| Weighted residual factors for all reflections included in the refinement | 0.1665 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181181 (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 2/22/60. |
2226086.cif 2226086.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2226086.cif 2226086.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226086.cif 2226086.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. | 2226086.cif 2226086.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226086.cif 2226086.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2226086.cif 2226086.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226086.cif 2226086.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226086.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.