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Information card for entry 1550832
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| Coordinates | 1550832.cif |
|---|---|
| Structure factors | 1550832.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-[5-(Diphenylamino)penta-2,4-diyn-1-yl]benzamide |
|---|---|
| Formula | C24 H18 N2 O |
| Calculated formula | C24 H18 N2 O |
| SMILES | O=C(NCC#CC#CN(c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | A triclinic polymorph of N-[5-(diphenylamino)penta-2,4-diyn-1-yl]benzamide |
| Authors of publication | Ozaki, Koji; Okuno, Tsunehisa |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | x190371 |
| a | 5.033 ± 0.005 Å |
| b | 11.682 ± 0.01 Å |
| c | 15.433 ± 0.015 Å |
| α | 96.228 ± 0.019° |
| β | 91.207 ± 0.014° |
| γ | 94.27 ± 0.02° |
| Cell volume | 899.1 ± 1.5 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.086 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550832.cif 1550832.hkl |
| 300370 | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1550832.cif 1550832.hkl |
| 214472 | 2019-04-03 | cif/ hkl/ Adding structures of 1550832 via cif-deposit CGI script. |
1550832.cif 1550832.hkl |
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Users of the data should acknowledge the original authors of the
structural data.