Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234315
Preview
| Coordinates | 2234315.cif |
|---|---|
| Structure factors | 2234315.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>'-[(1<i>E</i>,2<i>E</i>)-3,7-Dimethylocta-2,6-dien-1-ylidene]pyridine- 4-carbohydrazide |
|---|---|
| Formula | C16 H21 N3 O |
| Calculated formula | C16 H21 N3 O |
| SMILES | CC(=C\C=N\NC(=O)c1ccncc1)/CCC=C(C)C |
| Title of publication | <i>N</i>'-[(1<i>E</i>,2<i>E</i>)-3,7-Dimethylocta-2,6-dien-1-ylidene]pyridine-4-carbohydrazide |
| Authors of publication | Bhat, Mashooq A.; Abdel-Aziz, Hatem A.; Ghabbour, Hazem A.; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1144 - o1145 |
| a | 17.5415 ± 0.0008 Å |
| b | 12.0708 ± 0.0006 Å |
| c | 7.843 ± 0.0004 Å |
| α | 90° |
| β | 101.854 ± 0.003° |
| γ | 90° |
| Cell volume | 1625.26 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1416 |
| Weighted residual factors for all reflections included in the refinement | 0.1542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (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 2/23/43. |
2234315.cif 2234315.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. |
2234315.cif 2234315.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234315.cif 2234315.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. | 2234315.cif 2234315.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234315.cif 2234315.hkl |
| 55586 | 2012-05-05 | cif/ Adding structures of 2234315 via cif-deposit CGI script. |
2234315.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.