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Information card for entry 2232458
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| Coordinates | 2232458.cif |
|---|---|
| Structure factors | 2232458.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>,<i>N</i>'-bis(pyridin-2-yl)benzene-1,4-diamine |
|---|---|
| Formula | C16 H14 N4 |
| Calculated formula | C16 H14 N4 |
| SMILES | n1c(Nc2ccc(Nc3ncccc3)cc2)cccc1 |
| Title of publication | A third polymorph of <i>N</i>,<i>N</i>'-bis(pyridin-2-yl)benzene-1,4-diamine |
| Authors of publication | Wicher, Barbara; Gdaniec, Maria |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3095 |
| a | 7.2534 ± 0.0002 Å |
| b | 20.827 ± 0.0006 Å |
| c | 9.0681 ± 0.0003 Å |
| α | 90° |
| β | 106.746 ± 0.004° |
| γ | 90° |
| Cell volume | 1311.79 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0371 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232458.cif 2232458.hkl |
| 181246 | 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 2/23/24. |
2232458.cif 2232458.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. |
2232458.cif 2232458.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232458.cif 2232458.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. | 2232458.cif 2232458.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232458.cif 2232458.hkl |
| 31117 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232458 via cif-deposit CGI script. |
2232458.cif |
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Users of the data should acknowledge the original authors of the
structural data.