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Information card for entry 2232879
Preview
| Coordinates | 2232879.cif |
|---|---|
| Structure factors | 2232879.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>^1^,<i>N</i>^4^-Diethynyl-<i>N</i>^1^,<i>N</i>^4^-diphenylbenzene- 1,4-diamine |
|---|---|
| Formula | C22 H16 N2 |
| Calculated formula | C22 H16 N2 |
| SMILES | N(c1ccc(N(c2ccccc2)C#C)cc1)(c1ccccc1)C#C |
| Title of publication | <i>N</i>^1^,<i>N</i>^4^-Diethynyl-<i>N</i>^1^,<i>N</i>^4^-diphenylbenzene-1,4-diamine |
| Authors of publication | Tabata, Hideyuki; Okuno, Tsunehisa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3169 |
| a | 9.228 ± 0.003 Å |
| b | 7.752 ± 0.002 Å |
| c | 11.359 ± 0.004 Å |
| α | 90° |
| β | 100.88 ± 0.004° |
| γ | 90° |
| Cell volume | 798 ± 0.4 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232879.cif 2232879.hkl |
| 201979 | 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. |
2232879.cif 2232879.hkl |
| 181250 | 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 2/23/28. |
2232879.cif 2232879.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. |
2232879.cif 2232879.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232879.cif 2232879.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. | 2232879.cif 2232879.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232879.cif 2232879.hkl |
| 31761 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232879 via cif-deposit CGI script. |
2232879.cif |
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Users of the data should acknowledge the original authors of the
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