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Information card for entry 1502998
Preview
| Coordinates | 1502998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H54 F12 Mo3 P2 Pd S4 |
|---|---|
| Calculated formula | C39 H54 F12 Mo3 P2 Pd S4 |
| SMILES | [Mo]12345678([Mo]9%10%11%12%13%14%15([Mo]%16%17%18%19%201([S]4[Pd]14([S]3%11)([S]%12%18)[CH](=[CH]1C4)c1ccccc1)([S]5%13)[c]1([c]%16([c]%17([c]%19([c]%201C)C)C)C)C)[c]1([c]%14([c]%15([c]9([c]%101C)C)C)C)C)[c]1([c]6([c]7([c]8([c]21C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Highly efficient and regioselective allylation with allylic alcohols catalyzed by [Mo(3)S(4)Pd(eta(3)-allyl)] clusters. |
| Authors of publication | Tao, Yinsong; Wang, Bo; Wang, Baomin; Qu, Lihong; Qu, Jingping |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 2726 - 2729 |
| a | 11.4328 ± 0.0006 Å |
| b | 21.3073 ± 0.0011 Å |
| c | 20.1076 ± 0.001 Å |
| α | 90° |
| β | 95.32 ± 0.003° |
| γ | 90° |
| Cell volume | 4877.2 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502998.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502998.cif |
| 36930 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502998 via cif-deposit CGI script. |
1502998.cif |
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Users of the data should acknowledge the original authors of the
structural data.