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Information card for entry 2236167
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| Coordinates | 2236167.cif |
|---|---|
| Structure factors | 2236167.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>-(3,3-Diphenylallylidene)-3-nitroaniline |
|---|---|
| Formula | C21 H16 N2 O2 |
| Calculated formula | C21 H16 N2 O2 |
| SMILES | O=N(=O)c1cc(/N=C/C=C(c2ccccc2)c2ccccc2)ccc1 |
| Title of publication | (<i>E</i>)-<i>N</i>-(3,3-Diphenylallylidene)-3-nitroaniline |
| Authors of publication | Cha, Joo Hwan; Kang, Yong Koo; Cho, Yong Seo; Lee, Jae Kyun; Woo, Jae Choon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o3030 |
| a | 5.8625 ± 0.0007 Å |
| b | 22.825 ± 0.003 Å |
| c | 12.637 ± 0.0017 Å |
| α | 90° |
| β | 94.772 ± 0.004° |
| γ | 90° |
| Cell volume | 1685.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181283 (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 2/23/61. |
2236167.cif 2236167.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. |
2236167.cif 2236167.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236167.cif 2236167.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. | 2236167.cif 2236167.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. |
2236167.cif 2236167.hkl |
| 69712 | 2012-12-21 | cif/ Adding structures of 2236167 via cif-deposit CGI script. |
2236167.cif |
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Users of the data should acknowledge the original authors of the
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