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Information card for entry 4123518
Preview
| Coordinates | 4123518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H64 Li N3 O |
|---|---|
| Calculated formula | C58 H64 Li N3 O |
| Title of publication | Cyclo-Pnicta-triazanes: Biradicaloids - or Zwitterions? |
| Authors of publication | Hinz, Alexander; Schulz, Axel; Villinger, Alexander; Wolter, Jan-Martin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Pages of publication | 150316134803000 |
| a | 11.4666 ± 0.0003 Å |
| b | 14.2657 ± 0.0004 Å |
| c | 29.3989 ± 0.0008 Å |
| α | 90° |
| β | 93.347 ± 0.002° |
| γ | 90° |
| Cell volume | 4800.8 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0904 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123518.cif |
| 179037 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35. |
4123518.cif |
| 133958 | 2015-03-17 | cif/ Adding structures of 4123508, 4123509, 4123510, 4123511, 4123512, 4123513, 4123514, 4123515, 4123516, 4123517, 4123518, 4123519, 4123520 via cif-deposit CGI script. |
4123518.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.