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Information card for entry 4121614
Preview
| Coordinates | 4121614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 6 |
|---|---|
| Formula | C48 H46 Cl2 N2 Ti2 |
| Calculated formula | C48 H46 Cl2 N2 Ti2 |
| SMILES | c1cc(c2cc[n](cc2)[Ti]23456789([cH]%10[cH]2[cH]3[cH]4[cH]5%10)([cH]2[cH]6[cH]7[cH]8[cH]92)Cl)cc[n]1[Ti]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | 1,4-Bis(trimethylsilyl)-1,4-diaza-2,5-cyclohexadienes as Strong Salt-Free Reductants for Generating Low-Valent Early Transition Metals with Electron-Donating Ligands. |
| Authors of publication | Saito, Teruhiko; Nishiyama, Haruka; Tanahashi, Hiromasa; Kawakita, Kento; Tsurugi, Hayato; Mashima, Kazushi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 13 |
| Pages of publication | 5161 - 5170 |
| a | 9.096 ± 0.003 Å |
| b | 9.365 ± 0.003 Å |
| c | 12.93 ± 0.003 Å |
| α | 91.548 ± 0.008° |
| β | 94.438 ± 0.005° |
| γ | 113.836 ± 0.013° |
| Cell volume | 1002.4 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0995 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.165 |
| Weighted residual factors for all reflections included in the refinement | 0.1969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179018 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16. |
4121614.cif |
| 109099 | 2014-04-08 | cif/ Adding structures of 4121614, 4121615, 4121616, 4121617 via cif-deposit CGI script. |
4121614.cif |
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Users of the data should acknowledge the original authors of the
structural data.