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Information card for entry 4084121
Preview
Coordinates | 4084121.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H15 B F4 N3 O3 Re |
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Calculated formula | C13 H15 B F4 N3 O3 Re |
SMILES | [B](F)(F)(F)[F-].[Re]1234(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[c]45[NH+]=C1N(CCN1C)C |
Title of publication | Guanidine-Functionalized Rhenium Cyclopentadienyl Carbonyl Complexes: Synthesis and Cooperative Activation of H‒H and O‒H Bonds |
Authors of publication | Teets, Thomas S.; Labinger, Jay A.; Bercaw, John E. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 15 |
Pages of publication | 4107 |
a | 8.1382 ± 0.001 Å |
b | 21.483 ± 0.003 Å |
c | 9.4361 ± 0.0012 Å |
α | 90° |
β | 90.539 ± 0.006° |
γ | 90° |
Cell volume | 1649.7 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0233 |
Residual factor for significantly intense reflections | 0.0189 |
Weighted residual factors for significantly intense reflections | 0.0422 |
Weighted residual factors for all reflections included in the refinement | 0.0434 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4084121.html
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structural data.