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Information card for entry 2236541
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| Coordinates | 2236541.cif |
|---|---|
| Structure factors | 2236541.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-3-Methoxy-<i>N</i>-[(5-nitrothiophen-2-yl)methylidene]aniline |
|---|---|
| Formula | C12 H10 N2 O3 S |
| Calculated formula | C12 H10 N2 O3 S |
| SMILES | s1c(N(=O)=O)ccc1/C=N/c1cccc(OC)c1 |
| Title of publication | (<i>Z</i>)-3-Methoxy-<i>N</i>-[(5-nitrothiophen-2-yl)methylidene]aniline |
| Authors of publication | Akbal, Tufan; Ağar, Erbil; Erdönmez, Ahmet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2673 |
| a | 7.4612 ± 0.0003 Å |
| b | 10.8737 ± 0.0005 Å |
| c | 14.8465 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1204.51 ± 0.1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (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 2/23/65. |
2236541.cif 2236541.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. |
2236541.cif 2236541.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236541.cif 2236541.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. | 2236541.cif 2236541.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. |
2236541.cif 2236541.hkl |
| 70119 | 2012-12-21 | cif/ Adding structures of 2236541 via cif-deposit CGI script. |
2236541.cif |
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Users of the data should acknowledge the original authors of the
structural data.