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Information card for entry 1506845
Preview
| Coordinates | 1506845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 N2 |
|---|---|
| Calculated formula | C22 H24 N2 |
| SMILES | N(c1ccc(Nc2c(cccc2C)C)cc1)c1c(cccc1C)C |
| Title of publication | The Class II/III Transition Electron Transfer on an Infrared Vibrational Time Scale forN,N‘-Diphenyl-1,4-phenylenediamine Structures |
| Authors of publication | Nishiumi, Toyohiko; Nomura, Yasuhiro; Chimoto, Yuya; Higuchi, Masayoshi; Yamamoto, Kimihisa |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2004 |
| Journal volume | 108 |
| Journal issue | 23 |
| Pages of publication | 7992 |
| a | 8.062 ± 0.001 Å |
| b | 14.302 ± 0.002 Å |
| c | 7.977 ± 0.001 Å |
| α | 90° |
| β | 103.46 ± 0.01° |
| γ | 90° |
| Cell volume | 894.5 ± 0.2 Å3 |
| Cell temperature | 297.2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506845.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1506845.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506845.cif |
| 51484 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506845 via cif-deposit CGI script. |
1506845.cif |
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Users of the data should acknowledge the original authors of the
structural data.