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Information card for entry 1504795
Preview
| Coordinates | 1504795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(4-(dimethylamino)phenyl)-1H-1,2,3-triazole-4-carbaldehyde chloroform |
|---|---|
| Formula | C12 H13 Cl3 N4 O |
| Calculated formula | C12 H13 Cl3 N4 O |
| SMILES | ClC(Cl)Cl.O=Cc1nnn(c2ccc(N(C)C)cc2)c1 |
| Title of publication | 1,2,3-triazoles as conjugative pi-linkers in push-pull chromophores: importance of substituent positioning on intramolecular charge-transfer. |
| Authors of publication | Jarowski, Peter D.; Wu, Yi-Lin; Schweizer, W. Bernd; Diederich, François |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 15 |
| Pages of publication | 3347 - 3350 |
| a | 5.6317 ± 0.0005 Å |
| b | 11.7114 ± 0.0011 Å |
| c | 12.2524 ± 0.0014 Å |
| α | 107.758 ± 0.004° |
| β | 96.195 ± 0.005° |
| γ | 96.976 ± 0.004° |
| Cell volume | 754.87 ± 0.13 Å3 |
| Cell temperature | 223 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1592 |
| Weighted residual factors for all reflections included in the refinement | 0.1782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.145 |
| 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. |
1504795.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. |
1504795.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504795.cif |
| 42369 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504794, 1504795 via cif-deposit CGI script. |
1504795.cif |
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Users of the data should acknowledge the original authors of the
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