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Information card for entry 4124132
Preview
| Coordinates | 4124132.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H62 N5 P2 Ti |
|---|---|
| Calculated formula | C44 H62 N5 P2 Ti |
| SMILES | [Ti]12([P](c3c(N1c1c(cc(cc1C)C)C)ccc(c3)C)(C(C)C)C(C)C)([P](c1c(N2c2c(cc(cc2C)C)C)ccc(c1)C)(C(C)C)C(C)C)N=N#N |
| Title of publication | Mononuclear and Terminally Bound Titanium Nitrides. |
| Authors of publication | Carroll, Maria E.; Pinter, Balazs; Carroll, Patrick J.; Mindiola, Daniel J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 28 |
| Pages of publication | 8884 - 8887 |
| a | 14.7649 ± 0.0003 Å |
| b | 12.707 ± 0.0003 Å |
| c | 23.0543 ± 0.0005 Å |
| α | 90° |
| β | 96.136 ± 0.001° |
| γ | 90° |
| Cell volume | 4300.61 ± 0.16 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0408 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4124132.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124132.cif |
| 152859 | 2015-08-05 | cif/ Updating files of 4124129, 4124130, 4124131, 4124132, 4124133 Original log message: Adding full bibliography for 4124129--4124133.cif. |
4124132.cif |
| 152052 | 2015-07-15 | cif/ Adding structures of 4124132 via cif-deposit CGI script. |
4124132.cif |
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Users of the data should acknowledge the original authors of the
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