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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4063316.html
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Users of the data should acknowledge the original authors of the
structural data.