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Information card for entry 4101655
Preview
| Coordinates | 4101655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H54 Fe N5 Si2 Y |
|---|---|
| Calculated formula | C37 H54 Fe N5 Si2 Y |
| SMILES | c1[n](cccc1)[Y]1(N([c]23[cH]4[Fe]56789%102([cH]3[cH]7[cH]49)[c]2([cH]5[cH]%10[cH]8[cH]62)N1[Si](C)(C(C)(C)C)C)[Si](C)(C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1 |
| Title of publication | Dearomatization reactions of N-heterocycles mediated by group 3 complexes. |
| Authors of publication | Miller, Kevin L.; Williams, Bryan N.; Benitez, Diego; Carver, Colin T.; Ogilby, Kevin R.; Tkatchouk, Ekaterina; Goddard, 3rd, William A.; Diaconescu, Paula L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Journal issue | 1 |
| Pages of publication | 342 - 355 |
| a | 27.282 ± 0.003 Å |
| b | 13.0297 ± 0.0015 Å |
| c | 14.8077 ± 0.0017 Å |
| α | 90° |
| β | 99.407 ± 0.001° |
| γ | 90° |
| Cell volume | 5193 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0988 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.2125 |
| Weighted residual factors for all reflections included in the refinement | 0.2318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.196 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178762 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16. |
4101655.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101655.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101655.cif |
| 21870 | 2011-06-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4101647, 4101648, 4101649, 4101650, 4101651, 4101652, 4101653, 4101654, 4101655 via cif-deposit CGI script. |
4101655.cif |
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