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Information card for entry 2237878
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| Coordinates | 2237878.cif |
|---|---|
| Structure factors | 2237878.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Formyl-2-nitrophenyl 4-bromobenzoate |
|---|---|
| Formula | C14 H8 Br N O5 |
| Calculated formula | C14 H8 Br N O5 |
| SMILES | Brc1ccc(C(=O)Oc2ccc(cc2N(=O)=O)C=O)cc1 |
| Title of publication | 4-Formyl-2-nitrophenyl 4-bromobenzoate |
| Authors of publication | Moreno-Fuquen, Rodolfo; Hernandez, Geraldine; Ellena, Javier; De Simone, Carlos A.; Tenorio, Juan C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o793 |
| a | 6.5308 ± 0.0002 Å |
| b | 8.2253 ± 0.0002 Å |
| c | 25.686 ± 0.0008 Å |
| α | 90° |
| β | 103.191 ± 0.0009° |
| γ | 90° |
| Cell volume | 1343.39 ± 0.07 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181300 (current) | 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 2/23/78. |
2237878.cif 2237878.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. |
2237878.cif 2237878.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237878.cif 2237878.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237878.cif 2237878.hkl |
| 86559 | 2013-07-11 | cif/ Adding structures of 2237878 via cif-deposit CGI script. |
2237878.cif |
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Users of the data should acknowledge the original authors of the
structural data.