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Information card for entry 2243595
Preview
| Coordinates | 2243595.cif |
|---|---|
| Structure factors | 2243595.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tris[4-(naphthalen-1-yl)phenyl]amine |
|---|---|
| Formula | C48 H33 N |
| Calculated formula | C48 H33 N |
| SMILES | N(c1ccc(cc1)c1cccc2ccccc12)(c1ccc(cc1)c1cccc2ccccc12)c1ccc(cc1)c1cccc2ccccc12 |
| Title of publication | Crystal structure of tris[4-(naphthalen-1-yl)phenyl]amine |
| Authors of publication | Yano, Masafumi; Kashiwagi, Yukiyasu; Inada, Yoshinori; Hayashi, Yuki; Mitsudo, Koichi; Kubono, Koji |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 10 |
| Pages of publication | 1649 - 1652 |
| a | 10.0952 ± 0.0004 Å |
| b | 13.0135 ± 0.0006 Å |
| c | 13.5643 ± 0.0005 Å |
| α | 74.429 ± 0.005° |
| β | 75.671 ± 0.005° |
| γ | 78.309 ± 0.006° |
| Cell volume | 1645.39 ± 0.13 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243595.cif 2243595.hkl |
| 256558 | 2020-09-19 | cif/ hkl/ Adding structures of 2243595 via cif-deposit CGI script. |
2243595.cif 2243595.hkl |
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Users of the data should acknowledge the original authors of the
structural data.