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Information card for entry 4031937
Preview
| Coordinates | 4031937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H29 N3 |
|---|---|
| Calculated formula | C27 H29 N3 |
| SMILES | C1(/N=C(N)C2(c3ccccc13)CCCC2)=N/c1ccc(cc1)C.c1ccccc1C |
| Title of publication | 1,3,5-Triazapentadienes by Nucleophilic Addition to 1,3- and 1,4-Dinitriles-Sterically Constrained Examples by Incorporation into Cyclic Peripheries: Synthesis, Aggregation, and Photophysical Properties. |
| Authors of publication | Wrobel, Agnes Johanna; Lucchesi, Ralph; Wibbeling, Birgit; Daniliuc, Constantin-Gabriel; Fröhlich, Roland; Würthwein, Ernst-Ulrich |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 7 |
| Pages of publication | 2849 - 2863 |
| a | 9.392 ± 0.0005 Å |
| b | 9.6342 ± 0.0005 Å |
| c | 13.7713 ± 0.0008 Å |
| α | 77.113 ± 0.002° |
| β | 81.781 ± 0.002° |
| γ | 65.015 ± 0.005° |
| Cell volume | 1099.35 ± 0.11 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1408 |
| Weighted residual factors for all reflections included in the refinement | 0.1492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031937.cif |
| 181340 | 2016-04-04 | cif/ Adding structures of 4031937 via cif-deposit CGI script. |
4031937.cif |
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Users of the data should acknowledge the original authors of the
structural data.