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Information card for entry 4063314
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4063314.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C89 H76 B Cl2 N3 O2 P3 Re |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4063314.html
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Users of the data should acknowledge the original authors of the
structural data.