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Information card for entry 4063313
Preview
| Coordinates | 4063313.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H52 N2 O2 P3 Re |
|---|---|
| Calculated formula | C61 H52 N2 O2 P3 Re |
| SMILES | [Re]12([P](CC(C)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#CC(n1nccc1)(c1ccccc1)c1ccccc1 |
| 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 | 19.9767 ± 0.0002 Å |
| b | 19.9099 ± 0.0002 Å |
| c | 25.849 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10281 ± 0.2 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0935 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178528 (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 4/06/33. |
4063313.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4063313.cif |
| 120119 | 2014-07-12 | Adding DOIs for range 4/06 structures | 4063313.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063313.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. |
4063313.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 ) |
4063313.cif |
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