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Information card for entry 4063316
Preview
| Coordinates | 4063316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C89 H85 B N2 O4 P3 Re S |
|---|---|
| Calculated formula | C89 H84 B N2 O4 P3 Re S |
| SMILES | [Re]12([P](CC(C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C1=CC(Nc2scc[n+]12)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC(C)C.OC |
| Title of publication | Synthesis of Heterocyclic Ligands by Diheterocyclization at the Rhenium(I) Allenylidene [(triphos)(CO)2Re{C=C=CPh2}](OSO2CF3). 1. Reactivity with Dipolar N,N-Heterocycles |
| Authors of publication | Nicoletta Mantovani; Paola Bergamini; Andrea Marchi; Lorenza Marvelli; Roberto Rossi; Valerio Bertolasi; Valeria Ferretti; Isaac de los Rios; Maurizio Peruzzini |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 2 |
| Pages of publication | 416 - 426 |
| a | 12.9736 ± 0.0002 Å |
| b | 18.6676 ± 0.0003 Å |
| c | 18.9829 ± 0.0003 Å |
| α | 117.56 ± 0.0007° |
| β | 107.345 ± 0.0008° |
| γ | 93.815 ± 0.0009° |
| Cell volume | 3775.1 ± 0.1 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1422 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 130149 (current) | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4063316.cif |
| 120119 | 2014-07-12 | Adding DOIs for range 4/06 structures | 4063316.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063316.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4063316.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4063316.cif |
| 38 | 2008-01-28 | Adding CIF files from the xyz-extraction/deposit/deposition-2008.01.28/cif/ directory. (Chemistry_Letters-2005-issues10-12 and Organometallics-2006-2007-issue2 ) |
4063316.cif |
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