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Information card for entry 2018791
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| Coordinates | 2018791.cif |
|---|---|
| Structure factors | 2018791.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Bromo-3-nitrosalicylaldehyde phenylhydrazone |
|---|---|
| Formula | C13 H10 Br N3 O3 |
| Calculated formula | C13 H10 Br N3 O3 |
| SMILES | Brc1c(O)c(/C=N/Nc2ccccc2)cc(N(=O)=O)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 | 7.9022 ± 0.0011 Å |
| b | 11.7662 ± 0.0017 Å |
| c | 14.917 ± 0.002 Å |
| α | 68.971 ± 0.005° |
| β | 83.143 ± 0.006° |
| γ | 88.375 ± 0.006° |
| Cell volume | 1285.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0916 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180856 (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 2/01/87. |
2018791.cif 2018791.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. |
2018791.cif 2018791.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. | 2018791.cif 2018791.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018791.cif 2018791.hkl |
| 75374 | 2013-03-09 | cif/ Adding structures of 2018790, 2018791 via cif-deposit CGI script. |
2018791.cif |
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Users of the data should acknowledge the original authors of the
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