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Information card for entry 1515433
Preview
| Coordinates | 1515433.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Hob)Ti(O2C12H4Me4) . CDCl3 |
|---|---|
| Chemical name | (2'-(4-p-tolyl-2,4-butanedionato)-biphenyl-2-N-methylacetohydroxamato)- (3,3',5,5'-tetramethylbiphenyl-2,2'-diolato)titanium(IV) deuteriochloroform solvate |
| Formula | C43 H39 Cl3 D N O6 Ti |
| Calculated formula | C43 H40 Cl3 N O6 Ti |
| SMILES | [Ti]1234(OC(=CC(=[O]1)c1ccc(cc1)C)Cc1c(cccc1)c1c(CC(=[O]2)N(O3)C)cccc1)Oc1c(cc(cc1C)C)c1c(O4)c(cc(c1)C)C.C(Cl)(Cl)Cl |
| Title of publication | Gauging electronic dissymmetry in bis-chelates of titanium(iv) using sterically and electronically variable 2,2′-biphenoxides |
| Authors of publication | Kongprakaiwoot, Natcharee; Quiroz-Guzman, Mauricio; Oliver, Allen G.; Brown, Seth N. |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | 331 |
| a | 12.0648 ± 0.0005 Å |
| b | 12.6467 ± 0.0005 Å |
| c | 14.4497 ± 0.0014 Å |
| α | 109.368 ± 0.0014° |
| β | 96.4954 ± 0.0015° |
| γ | 106.998 ± 0.0017° |
| Cell volume | 1934.4 ± 0.2 Å3 |
| Cell temperature | 99 ± 2 K |
| Ambient diffraction temperature | 99 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515433.cif |
| 111810 | 2014-04-28 | cif/ Adding structures of 1515432, 1515433, 1515434, 1515435 via cif-deposit CGI script. |
1515433.cif |
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Users of the data should acknowledge the original authors of the
structural data.