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Information card for entry 4084418
Preview
Coordinates | 4084418.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H36 B F3 N9 O5 P S W |
---|---|
Calculated formula | C25 H36 B F3 N9 O5 P S W |
SMILES | [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C(=[NH+]CC([CH]3=1)c1oc(cc1)C)N(C)C.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Double Protonation of Amino-Substituted Pyridine and Pyrimidine Tungsten Complexes: Friedel‒Crafts-like Coupling to Aromatic Heterocycles |
Authors of publication | Pienkos, Jared A.; Knisely, Anne T.; MacLeod, Brianna L.; Myers, Jeffery T.; Shivokevich, Philip J.; Teran, Victor; Sabat, Michal; Myers, William H.; Harman, W. Dean |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 19 |
Pages of publication | 5464 |
a | 10.0494 ± 0.0004 Å |
b | 11.8081 ± 0.0004 Å |
c | 14.2552 ± 0.0005 Å |
α | 81.017 ± 0.001° |
β | 80.962 ± 0.001° |
γ | 81.883 ± 0.001° |
Cell volume | 1638.25 ± 0.1 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 9 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0131 |
Residual factor for significantly intense reflections | 0.0131 |
Weighted residual factors for significantly intense reflections | 0.0345 |
Weighted residual factors for all reflections included in the refinement | 0.0346 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.71073 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/4084418.html
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Users of the data should acknowledge the original authors of the
structural data.