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Information card for entry 2018051
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| Coordinates | 2018051.cif |
|---|---|
| Structure factors | 2018051.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>,<i>E</i>)-<i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)benzene- 1,4-diamine |
|---|---|
| Formula | C20 H14 N4 O4 |
| Calculated formula | C20 H14 N4 O4 |
| SMILES | c1(ccc(cc1)N(=O)=O)/C=N/c1ccc(/N=C/c2ccc(cc2)N(=O)=O)cc1 |
| Title of publication | Conformational polymorphism of (<i>E</i>,<i>E</i>)-<i>N</i>,<i>N</i>'-bis(4-nitrobenzylidene)benzene-1,4-diamine |
| Authors of publication | Collas, Alain; Zeller, Matthias; Blockhuys, Frank |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o171 - o174 |
| a | 6.9357 ± 0.0007 Å |
| b | 7.3036 ± 0.0007 Å |
| c | 8.8768 ± 0.0008 Å |
| α | 73.295 ± 0.001° |
| β | 82.707 ± 0.001° |
| γ | 88.071 ± 0.001° |
| Cell volume | 427.2 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018051.cif 2018051.hkl |
| 180849 | 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 2/01/80. |
2018051.cif 2018051.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. |
2018051.cif 2018051.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018051.cif 2018051.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. | 2018051.cif 2018051.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018051.cif 2018051.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018051.cif 2018051.hkl |
| 19957 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018051, 2018052 via cif-deposit CGI script. |
2018051.cif |
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