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Information card for entry 4104651
Preview
| Coordinates | 4104651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C63 H56 Al2 N2 O4 S2 |
|---|---|
| Calculated formula | C63 H53 Al2 N2 O4 S2 |
| SMILES | c1(ccccc1)S1(N2[C@H](C(=C([Al@]2(C)[O]=S(c2ccccc2)(N2[C@H](C(=C([Al@]2(C)[O]=1)c1ccccc1)c1ccccc1)c1ccccc1)=O)c1ccccc1)c1ccccc1)c1ccccc1)=O.c1(ccccc1)C.c1(ccccc1)S1(N2[C@@H](C(=C([Al@@]2(C)[O]=S(c2ccccc2)(N2[C@@H](C(=C([Al@@]2(C)[O]=1)c1ccccc1)c1ccccc1)c1ccccc1)=O)c1ccccc1)c1ccccc1)c1ccccc1)=O.c1(ccccc1)C |
| Title of publication | Ni(0)-Catalyzed Formation of Azaaluminacyclopentenes via Azanickelacyclopentenes: A Unique Nickel/Aluminum Double Transmetalation Reaction |
| Authors of publication | Masato Ohashi; Osamu Kishizaki; Haruo Ikeda; Sensuke Ogoshi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 9160 - 9161 |
| a | 15.171 ± 0.002 Å |
| b | 9.7939 ± 0.0014 Å |
| c | 19.8 ± 0.003 Å |
| α | 90° |
| β | 107.199 ± 0.003° |
| γ | 90° |
| Cell volume | 2810.4 ± 0.7 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1018 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1801 |
| Weighted residual factors for all reflections included in the refinement | 0.2089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4104651.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104651.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104651.cif |
| 29677 | 2011-11-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4104651 via cif-deposit CGI script. |
4104651.cif |
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