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Information card for entry 7018081
Preview
| Coordinates | 7018081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [Cp*Ti{MeC(NiPr)2}(NNMe2Et)]Br |
|---|---|
| Formula | C24 H47 Br N4 O0.5 Ti |
| Calculated formula | C24 H47 Br N4 O0.5 Ti |
| SMILES | [Ti]12345(=N[N+](C)(C)CC)([N](=C(N1C(C)C)C)C(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Br-].O1CCCC1 |
| Title of publication | Site selectivity and reversibility in the reactions of titanium hydrazides with Si-H, Si-X, C-X and H(+) reagents: Ti[double bond, length as m-dash]N(α) 1,2-silane addition, N(β) alkylation, N(α) protonation and σ-bond metathesis. |
| Authors of publication | Tiong, Pei Jen; Nova, Ainara; Schwarz, Andrew D.; Selby, Jonathan D.; Clot, Eric; Mountford, Philip |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 8 |
| Pages of publication | 2277 - 2288 |
| a | 10.2911 ± 0.0005 Å |
| b | 16.2599 ± 0.0006 Å |
| c | 18.454 ± 0.0009 Å |
| α | 69.245 ± 0.002° |
| β | 78.12 ± 0.002° |
| γ | 86.849 ± 0.002° |
| Cell volume | 2825.2 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.1474 |
| Residual factor for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections | 0.0993 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7018081.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018081.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7018081.cif |
| 33584 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7018073, 7018074, 7018075, 7018076, 7018077, 7018078, 7018079, 7018080, 7018081, 7018082 via cif-deposit CGI script. |
7018081.cif |
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