Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236819
Preview
| Coordinates | 2236819.cif |
|---|---|
| Structure factors | 2236819.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
|---|---|
| Formula | C16 H11 Br N2 O |
| Calculated formula | C16 H11 Br N2 O |
| SMILES | Brc1ccc(c2nn(cc2C=O)c2ccccc2)cc1 |
| Title of publication | 3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
| Authors of publication | Elkady, Mahmoud; Keck, Peter R. W. E. F.; Schollmeyer, Dieter; Laufer, Stefan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3397 |
| a | 9.6716 ± 0.0008 Å |
| b | 11.4617 ± 0.0009 Å |
| c | 13.8257 ± 0.001 Å |
| α | 113.497 ± 0.005° |
| β | 92.753 ± 0.006° |
| γ | 93.753 ± 0.006° |
| Cell volume | 1397.9 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.139 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.918 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236819.cif 2236819.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236819.cif 2236819.hkl |
| 181290 | 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 2/23/68. |
2236819.cif 2236819.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. |
2236819.cif 2236819.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236819.cif 2236819.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. | 2236819.cif 2236819.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236819.cif 2236819.hkl |
| 71069 | 2013-01-18 | cif/ Adding structures of 2236819 via cif-deposit CGI script. |
2236819.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.