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Information card for entry 2018219
Preview
| Coordinates | 2018219.cif |
|---|---|
| Structure factors | 2018219.hkl |
| Original IUCr paper | HTML |
| Common name | 4-nitrobenzylidene-3,4,5-trimethoxyaniline |
|---|---|
| Chemical name | (<i>E</i>)-3,4,5-trimethoxy-<i>N</i>-(4-nitrobenzylidene)aniline |
| Formula | C16 H16 N2 O5 |
| Calculated formula | C16 H16 N2 O5 |
| SMILES | c1(cc(c(c(c1)OC)OC)OC)/N=C/c1ccc(cc1)N(=O)=O |
| Title of publication | (<i>E</i>)-4-[2-(3,4,5-Trimethoxyphenyl)ethenyl]nitrobenzene and its `bridge-flipped' analogues |
| Authors of publication | Collas, Alain; Blockhuys, Frank |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o364 - o369 |
| a | 7.512 ± 0.002 Å |
| b | 7.895 ± 0.001 Å |
| c | 26.441 ± 0.006 Å |
| α | 90° |
| β | 104.667 ± 0.019° |
| γ | 90° |
| Cell volume | 1517 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0613 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180851 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82. |
2018219.cif 2018219.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018219.cif 2018219.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018219.cif 2018219.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. | 2018219.cif 2018219.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2018219.cif 2018219.hkl |
| 27595 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018218, 2018219, 2018220 via cif-deposit CGI script. |
2018219.cif |
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Users of the data should acknowledge the original authors of the
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