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Information card for entry 2233300
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| Coordinates | 2233300.cif |
|---|---|
| Structure factors | 2233300.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-(4-Bromophenyl)-3,5-dinitrobenzamide |
|---|---|
| Formula | C13 H8 Br N3 O5 |
| Calculated formula | C13 H8 Br N3 O5 |
| SMILES | Brc1ccc(NC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)cc1 |
| Title of publication | <i>N</i>-(4-Bromophenyl)-3,5-dinitrobenzamide |
| Authors of publication | Saeed, Sohail; Rashid, Naghmana; Hussain, Rizwan; Wong, Wing-Tak |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o26 |
| a | 7.1273 ± 0.0002 Å |
| b | 26.6676 ± 0.0007 Å |
| c | 7.5428 ± 0.0002 Å |
| α | 90° |
| β | 101.652 ± 0.002° |
| γ | 90° |
| Cell volume | 1404.1 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2233300.cif 2233300.hkl |
| 181255 | 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 2/23/33. |
2233300.cif 2233300.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. |
2233300.cif 2233300.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233300.cif 2233300.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. | 2233300.cif 2233300.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233300.cif 2233300.hkl |
| 32365 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233300 via cif-deposit CGI script. |
2233300.cif |
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Users of the data should acknowledge the original authors of the
structural data.