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Information card for entry 4111956
Preview
| Coordinates | 4111956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H78 N6 P2 Si4 Ti2 |
|---|---|
| Calculated formula | C62 H78 N6 P2 Si4 Ti2 |
| SMILES | C1[Si](C)(C)N(c2ccccc2)[Ti]234N(c5ccccc5)[Si](CP1(c1ccccc1)=[N]2[Ti]124N(c4ccccc4)[Si](CP(C[Si](C)(C)N1c1ccccc1)(c1ccccc1)=[N]32)(C)C)(C)C.c1(ccccc1)C.c1(ccccc1)C |
| Title of publication | Formation of Phosphorus-Nitrogen Bonds by Reduction of a Titanium Phosphine Complex under Molecular Nitrogen |
| Authors of publication | Lara Morello; Peihua Yu; Christopher D. Carmichael; Brian O. Patrick; Michael D. Fryzuk |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 12796 - 12797 |
| a | 15.764 ± 0.0009 Å |
| b | 17.9296 ± 0.001 Å |
| c | 22.562 ± 0.0014 Å |
| α | 90° |
| β | 96.006 ± 0.002° |
| γ | 90° |
| Cell volume | 6342 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0736 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1442 |
| Weighted residual factors for all reflections included in the refinement | 0.1558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111956.cif |
| 178890 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/19. |
4111956.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111956.cif |
| 63571 | 2012-08-03 | cif/ Adding structures of 4111956 via cif-deposit CGI script. |
4111956.cif |
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Users of the data should acknowledge the original authors of the
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