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Information card for entry 2018535
Preview
| Coordinates | 2018535.cif |
|---|---|
| Structure factors | 2018535.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-4-bromobenzaldehyde 4-cyanophenylhydrazone |
|---|---|
| Formula | C14 H10 Br N3 |
| Calculated formula | C14 H10 Br N3 |
| SMILES | Brc1ccc(cc1)/C=N/Nc1ccc(cc1)C#N |
| Title of publication | Competing intermolecular interactions in some `bridge-flipped' isomeric phenylhydrazones |
| Authors of publication | Ojala, William H.; Arola, Trina M.; Brigino, Ann M.; Leavell, Jeremy D.; Ojala, Charles R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o270 - o278 |
| a | 7.7963 ± 0.0006 Å |
| b | 9.8952 ± 0.0008 Å |
| c | 16.5695 ± 0.0013 Å |
| α | 90° |
| β | 91.07 ± 0.001° |
| γ | 90° |
| Cell volume | 1278.05 ± 0.17 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 | 0.0267 |
| Residual factor for significantly intense reflections | 0.023 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018535.cif 2018535.hkl |
| 201957 | 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. |
2018535.cif 2018535.hkl |
| 180854 | 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 2/01/85. |
2018535.cif 2018535.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. |
2018535.cif 2018535.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018535.cif 2018535.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. | 2018535.cif 2018535.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018535.cif 2018535.hkl |
| 63874 | 2012-08-10 | cif/ Adding structures of 2018532, 2018533, 2018534, 2018535, 2018536, 2018537, 2018538 via cif-deposit CGI script. |
2018535.cif |
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Users of the data should acknowledge the original authors of the
structural data.