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Information card for entry 4064513
Preview
| Coordinates | 4064513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C70 H100 N5 P2 Sc |
|---|---|
| Calculated formula | C65 H88 N5 P2 Sc |
| SMILES | [Sc]123([P](C(C)C)(C(C)C)c4cc(C)ccc4N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)(Nc1c(cccc1C(C)C)C(C)C)[N](c1c(cccc1C)C)=C3c1nc(ccc1)/C=N/c1c(cccc1C(C)C)C(C)C |
| Title of publication | Atom-Economical Route to Substituted Pyridines via a Scandium Imide |
| Authors of publication | Wicker, Benjamin F.; Scott, Jennifer; Fout, Alison R.; Pink, Maren; Mindiola, Daniel J. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 9 |
| Pages of publication | 2453 |
| a | 11.5073 ± 0.0014 Å |
| b | 37.533 ± 0.005 Å |
| c | 15.104 ± 0.002 Å |
| α | 90° |
| β | 94.151 ± 0.002° |
| γ | 90° |
| Cell volume | 6506.4 ± 1.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1466 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.1572 |
| Weighted residual factors for all reflections included in the refinement | 0.1836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| 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 |
|---|---|---|---|
| 178539 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/45. |
4064513.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064513.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064513.cif |
| 32933 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064510, 4064511, 4064512, 4064513 via cif-deposit CGI script. |
4064513.cif |
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Users of the data should acknowledge the original authors of the
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