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Information card for entry 2018533
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| Coordinates | 2018533.cif |
|---|---|
| Structure factors | 2018533.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-4-cyanobenzaldehyde 4-bromophenylhydrazone |
|---|---|
| Formula | C14 H10 Br N3 |
| Calculated formula | C14 H10 Br N3 |
| SMILES | N#Cc1ccc(cc1)/C=N/Nc1ccc(cc1)Br |
| 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 | 10.6804 ± 0.0008 Å |
| b | 7.315 ± 0.0006 Å |
| c | 16.5427 ± 0.0013 Å |
| α | 90° |
| β | 105.5 ± 0.001° |
| γ | 90° |
| Cell volume | 1245.43 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180854 (current) | 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. |
2018533.cif 2018533.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. |
2018533.cif 2018533.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018533.cif 2018533.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. | 2018533.cif 2018533.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018533.cif 2018533.hkl |
| 63874 | 2012-08-10 | cif/ Adding structures of 2018532, 2018533, 2018534, 2018535, 2018536, 2018537, 2018538 via cif-deposit CGI script. |
2018533.cif |
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Users of the data should acknowledge the original authors of the
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