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Information card for entry 4065961
Preview
| Coordinates | 4065961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (N3N)ZrN=C(PPh2)Ph, 5 |
|---|---|
| Formula | C34 H54 N5 P Si3 Zr |
| Calculated formula | C34 H54 N5 P Si3 Zr |
| SMILES | [Zr]123(N([Si](C)(C)C)CC[N]3(CCN1[Si](C)(C)C)CCN2[Si](C)(C)C)N=C(P(c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Insertion Reactions and Catalytic Hydrophosphination by Triamidoamine-Supported Zirconium Complexes |
| Authors of publication | Roering, Andrew J.; Leshinski, Sarah E.; Chan, Stephanie M.; Shalumova, Tamila; MacMillan, Samantha N.; Tanski, Joseph M.; Waterman, Rory |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 11 |
| Pages of publication | 2557 |
| a | 10.1235 ± 0.0004 Å |
| b | 12.0108 ± 0.0005 Å |
| c | 17.5314 ± 0.0008 Å |
| α | 88.382 ± 0.001° |
| β | 87.427 ± 0.001° |
| γ | 69.172 ± 0.001° |
| Cell volume | 1990.19 ± 0.15 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0722 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4065961.cif |
| 178552 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/59. |
4065961.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065961.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065961.cif |
| 33737 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4065960, 4065961, 4065962, 4065963 via cif-deposit CGI script. |
4065961.cif |
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