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Information card for entry 4085024
Preview
Coordinates | 4085024.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H18 S Zr |
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Calculated formula | C17 H18 S Zr |
SMILES | c1(cccs1)[Zr]12345678(C9CC9)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51 |
Title of publication | β-H Abstraction/1,3-CH Bond Addition as a Mechanism for the Activation of CH Bonds at Early Transition Metal Centers |
Authors of publication | Hu, Yimu; Romero, Nuria; Dinoi, Chiara; Vendier, Laure; Mallet-Ladeira, Sonia; McGrady, John E.; Locati, Abel; Maseras, Feliu; Etienne, Michel |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 24 |
Pages of publication | 7270 |
a | 13.0228 ± 0.0006 Å |
b | 8.2073 ± 0.0004 Å |
c | 14.847 ± 0.0007 Å |
α | 90° |
β | 111.593 ± 0.002° |
γ | 90° |
Cell volume | 1475.51 ± 0.12 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0384 |
Residual factor for significantly intense reflections | 0.0289 |
Weighted residual factors for significantly intense reflections | 0.0688 |
Weighted residual factors for all reflections included in the refinement | 0.0738 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
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/4085024.html
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Users of the data should acknowledge the original authors of the
structural data.