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Information card for entry 4064167
Preview
| Coordinates | 4064167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Cp*Ti{MeC(NiPr)2}(NNPh2) |
|---|---|
| Formula | C30 H42 N4 Ti |
| Calculated formula | C30 H42 N4 Ti |
| SMILES | [Ti]12345(=NN(c6ccccc6)c6ccccc6)([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)[N](=C(N5C(C)C)C)C(C)C |
| Title of publication | Reactions of Cyclopentadienyl−Amidinate Titanium Hydrazides with CO2, CS2, and Isocyanates: Ti═NαCycloaddition, Cycloaddition−Insertion, and Cycloaddition−NNR2Group Transfer Reactions |
| Authors of publication | Tiong, Pei Jen; Nova, Ainara; Groom, Laura R.; Schwarz, Andrew D.; Selby, Jonathan D.; Schofield, A. Daniel; Clot, Eric; Mountford, Philip |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1182 |
| a | 10.4877 ± 0.0002 Å |
| b | 11.9775 ± 0.0003 Å |
| c | 12.8157 ± 0.0002 Å |
| α | 98.819 ± 0.0009° |
| β | 111.063 ± 0.001° |
| γ | 104.138 ± 0.0009° |
| Cell volume | 1404.13 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0672 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for all reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.0487 |
| Weighted residual factors for all reflections included in the refinement | 0.0487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4064167.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064167.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064167.cif |
| 32807 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064167, 4064168, 4064169, 4064170, 4064171, 4064172, 4064173, 4064174, 4064175, 4064176 via cif-deposit CGI script. |
4064167.cif |
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