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Information card for entry 7229611
Preview
| Coordinates | 7229611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(4-chlorophenyl)-3-phenyltriazenide N1-oxide |
|---|---|
| Formula | C12 H10 Cl N3 O |
| Calculated formula | C12 H10 Cl N3 O |
| SMILES | Clc1ccc(NN=N(=O)c2ccccc2)cc1 |
| Title of publication | Understanding the crystalline formation of triazene N-oxides and the role of halogen⋯π interactions |
| Authors of publication | Martins, Marcos A. P.; Salbego, Paulo R. S.; de Moraes, Guilherme A.; Bender, Caroline R.; Zambiazi, Priscilla J.; Orlando, Tainára; Pagliari, Anderson B.; Frizzo, Clarissa P.; Hörner, Manfredo |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 1 |
| Pages of publication | 96 |
| a | 6.168 ± 0.0009 Å |
| b | 9.574 ± 0.0016 Å |
| c | 19.477 ± 0.003 Å |
| α | 90° |
| β | 96.539 ± 0.009° |
| γ | 90° |
| Cell volume | 1142.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1158 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.166 |
| Weighted residual factors for all reflections included in the refinement | 0.1886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229611.cif |
| 228929 | 2019-11-17 | cif/ Updating files of 7229609, 7229610, 7229611, 7229612, 7229613 Original log message: Adding full bibliography for 7229609--7229613.cif. |
7229611.cif |
| 203472 | 2017-11-23 | cif/ Adding structures of 7229609, 7229610, 7229611, 7229612, 7229613 via cif-deposit CGI script. |
7229611.cif |
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Users of the data should acknowledge the original authors of the
structural data.