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Information card for entry 4335736
Preview
| Coordinates | 4335736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C164 H244 Cl2 N8 O9 Ti4 |
|---|---|
| Calculated formula | C164 H244 Cl2 N8 O9 Ti4 |
| SMILES | C1C[N](C)([Ti]23([N]1(Cc1c(O2)c(C(C)(C)C)cc(c1)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1)C.C[N]1(C)[Ti]23(Oc4c(cc(C(C)(C)C)cc4C[N]2(CC1)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)(O[Ti]123([N](CC[N]1(C)C)(Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)Cl)Cl.C1C[N](C)(C)[Ti]23([N]1(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Toward the Understanding of Radical Reactions: Experimental and Computational Studies of Titanium(III) Diamine Bis(phenolate) Complexes |
| Authors of publication | Sónia Barroso; Filipe Madeira; Maria José Calhorda; M. João Ferreira; M. Teresa Duarte; Ana M. Martins |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 9427 - 9439 |
| a | 14.886 ± 0.002 Å |
| b | 16.062 ± 0.003 Å |
| c | 19.861 ± 0.004 Å |
| α | 110.793 ± 0.007° |
| β | 100.552 ± 0.007° |
| γ | 101.118 ± 0.007° |
| Cell volume | 4189.1 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1287 |
| Residual factor for significantly intense reflections | 0.0743 |
| Weighted residual factors for significantly intense reflections | 0.1916 |
| Weighted residual factors for all reflections included in the refinement | 0.215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179460 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/57. |
4335736.cif |
| 101688 | 2014-02-18 | cif/ Adding structures of 4335736 via cif-deposit CGI script. |
4335736.cif |
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Users of the data should acknowledge the original authors of the
structural data.