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Information card for entry 4063314
Preview
| Coordinates | 4063314.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C89 H76 B Cl2 N3 O2 P3 Re |
|---|---|
| Calculated formula | C89 H76 B Cl2 N3 O2 P3 Re |
| SMILES | [Re]12([P](CC(C[P]1(c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C1=CC(n2[n+]1nc1c2cccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl |
| 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 | 10.7561 ± 0.0001 Å |
| b | 18.3415 ± 0.0002 Å |
| c | 20.4445 ± 0.0002 Å |
| α | 68.8734 ± 0.0004° |
| β | 83.3823 ± 0.0004° |
| γ | 81.3935 ± 0.0006° |
| Cell volume | 3711.66 ± 0.06 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4063314.cif |
| 120119 | 2014-07-12 | Adding DOIs for range 4/06 structures | 4063314.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063314.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. |
4063314.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 ) |
4063314.cif |
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