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Information card for entry 2018790
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| Coordinates | 2018790.cif |
|---|---|
| Structure factors | 2018790.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-bromo-5-nitrosalicylaldehyde phenylhydrazone |
|---|---|
| Formula | C13 H10 Br N3 O3 |
| Calculated formula | C13 H10 Br N3 O3 |
| SMILES | Brc1cc(N(=O)=O)c(O)c(/C=N/Nc2ccccc2)c1 |
| Title of publication | Contrasting the supramolecular structures in the isomeric pair 5-bromo-3-nitrosalicylaldehyde phenylhydrazone and 3-bromo-5-nitrosalicylaldehyde phenylhydrazone |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Wardell, James L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 150 - 155 |
| a | 8.517 ± 0.004 Å |
| b | 21.699 ± 0.009 Å |
| c | 14.301 ± 0.006 Å |
| α | 90° |
| β | 90.31 ± 0.009° |
| γ | 90° |
| Cell volume | 2643 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1224 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.172 |
| Diffraction radiation wavelength | 0.71075 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. |
2018790.cif 2018790.hkl |
| 180856 | 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 2/01/87. |
2018790.cif 2018790.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. |
2018790.cif 2018790.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. | 2018790.cif 2018790.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018790.cif 2018790.hkl |
| 75374 | 2013-03-09 | cif/ Adding structures of 2018790, 2018791 via cif-deposit CGI script. |
2018790.cif |
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Users of the data should acknowledge the original authors of the
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