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Information card for entry 4081686
Preview
Coordinates | 4081686.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H29 B2 Cl2 F8 N3 O5 P Re |
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Calculated formula | C29 H29 B2 Cl2 F8 N3 O5 P Re |
SMILES | [P]([Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)(c1ccccc1)c1c(NC(=[N+](C)C)N(C)C)cccc1.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
Title of publication | A Thermodynamic Analysis of Rhenium(I)‒Formyl C‒H Bond Formation via Base-Assisted Heterolytic H2Cleavage in the Secondary Coordination Sphere |
Authors of publication | Teets, Thomas S.; Labinger, Jay A.; Bercaw, John E. |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 19 |
Pages of publication | 5530 |
a | 14.3448 ± 0.0006 Å |
b | 13.5239 ± 0.0005 Å |
c | 18.9198 ± 0.0008 Å |
α | 90° |
β | 102.108 ± 0.002° |
γ | 90° |
Cell volume | 3588.7 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 9 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0339 |
Residual factor for significantly intense reflections | 0.0231 |
Weighted residual factors for significantly intense reflections | 0.053 |
Weighted residual factors for all reflections included in the refinement | 0.0594 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
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/4081686.html
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Users of the data should acknowledge the original authors of the
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