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Information card for entry 1567825
Preview
| Coordinates | 1567825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H21 Br2 N5 O |
|---|---|
| Calculated formula | C15 H21 Br2 N5 O |
| SMILES | [Br-].[Br-].CCn1cc[n+](c1)c1ccc(cc1)[n+]1ccn(CC)n1.O |
| Title of publication | Towards New Coordination Modes of 1,2,3-Triazolylidene: Controlled by the Nature of 1st Metalation in a Heteroditopic Bis-NHC Ligand |
| Authors of publication | Rit, Arnab; Illam, Praseetha Mathoor; Tiwari, Chandra Shekhar |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 7.7483 ± 0.0003 Å |
| b | 23.2239 ± 0.0011 Å |
| c | 10.301 ± 0.0005 Å |
| α | 90° |
| β | 102.974 ± 0.0017° |
| γ | 90° |
| Cell volume | 1806.3 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0714 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278715 (current) | 2022-10-22 | cif/ Adding structures of 1567820, 1567821, 1567822, 1567823, 1567824, 1567825, 1567826, 1567827, 1567828 via cif-deposit CGI script. |
1567825.cif |
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Users of the data should acknowledge the original authors of the
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