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Information card for entry 4074940
Preview
| Coordinates | 4074940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H14 Cl2 O Ti |
|---|---|
| Calculated formula | C9 H14 Cl2 O Ti |
| SMILES | [Ti]12345(Cl)(Cl)([O](CC[c]61[cH]2[cH]3[cH]4[cH]56)C)C |
| Title of publication | New Half-Sandwich Alkyl, Aryl, Aryloxide, and Propargyloxide Titanium(IV) Complexes Containing a Cyclopentadienyl Ligand with a Pendant Ether Substituent: Behavior and Influence in the Hydroamination of Alkynes of the Ether Group |
| Authors of publication | Esteruelas, Miguel A.; López, Ana M.; Mateo, A. Concepción; Oñate, Enrique |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 6 |
| Pages of publication | 1448 - 1460 |
| a | 6.8794 ± 0.0006 Å |
| b | 9.2704 ± 0.0008 Å |
| c | 9.0919 ± 0.0008 Å |
| α | 90° |
| β | 109.061 ± 0.001° |
| γ | 90° |
| Cell volume | 548.04 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209806 (current) | 2018-08-16 | cif/4/ Updating bibliography in entries 4060948-4060951, 4074940-4074943. Marking entries 4060948-4060951 as duplicates of entries 4074940-4074943. |
4074940.cif |
| 178638 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/49. |
4074940.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074940.cif |
| 48978 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074940, 4074941, 4074942, 4074943 via cif-deposit CGI script. |
4074940.cif |
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