Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017788
Preview
| Coordinates | 2017788.cif |
|---|---|
| Structure factors | 2017788.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-cyano-2-(2-pyridyl)-1-(2-pyridylmethyl)-1<i>H</i>-imidazole-4-carboxamide |
|---|---|
| Formula | C16 H12 N6 O |
| Calculated formula | C16 H12 N6 O |
| SMILES | O=C(N)c1nc(n(c1C#N)Cc1ncccc1)c1ncccc1 |
| Title of publication | Green chemistry synthesis: 2-amino-3-[(<i>E</i>)-(2-pyridyl)methylideneamino]but-2-enedinitrile monohydrate and 5-cyano-2-(2-pyridyl)-1-(2-pyridylmethyl)-1<i>H</i>-imidazole-4-carboxamide |
| Authors of publication | Altaf, Muhammad; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o441 - o445 |
| a | 10.573 ± 0.0011 Å |
| b | 7.0457 ± 0.0005 Å |
| c | 21.261 ± 0.002 Å |
| α | 90° |
| β | 114.503 ± 0.008° |
| γ | 90° |
| Cell volume | 1441.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017788.cif 2017788.hkl |
| 180846 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017788.cif 2017788.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017788.cif 2017788.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017788.cif 2017788.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. | 2017788.cif 2017788.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017788.cif 2017788.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017788.cif 2017788.hkl |
| 4096 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017788 via cif-deposit CGI script. |
2017788.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.