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Information card for entry 2236219
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| Coordinates | 2236219.cif |
|---|---|
| Structure factors | 2236219.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methyl-3-nitro-<i>N</i>-{(<i>E</i>)-[5-(4-nitrophenyl)furan- 2-yl]methylidene}aniline |
|---|---|
| Formula | C18 H13 N3 O5 |
| Calculated formula | C18 H13 N3 O5 |
| SMILES | N(=O)(=O)c1ccc(cc1)c1oc(cc1)/C=N/c1cccc(N(=O)=O)c1C |
| Title of publication | 2-Methyl-3-nitro-<i>N</i>-{(<i>E</i>)-[5-(4-nitrophenyl)furan-2-yl]methylidene}aniline |
| Authors of publication | Pekdemir, Merve; Işık, Şamil; Gümüş, Sümeyye; Ağar, Erbil; Öztürk Yıldırım, Sema; Butcher, Ray J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2630 |
| a | 10.9026 ± 0.0003 Å |
| b | 10.2798 ± 0.0003 Å |
| c | 14.2962 ± 0.0003 Å |
| α | 90° |
| β | 101.529 ± 0.002° |
| γ | 90° |
| Cell volume | 1569.94 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (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 2/23/62. |
2236219.cif 2236219.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. |
2236219.cif 2236219.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236219.cif 2236219.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. | 2236219.cif 2236219.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236219.cif 2236219.hkl |
| 69788 | 2012-12-21 | cif/ Adding structures of 2236219 via cif-deposit CGI script. |
2236219.cif |
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Users of the data should acknowledge the original authors of the
structural data.