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Information card for entry 4071807
Preview
Coordinates | 4071807.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64 H40 B F24 Mo O2 P |
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Calculated formula | C64 H32 B F24 Mo O2 P |
SMILES | [Mo]123456([P](c7ccccc7)(c7ccccc7)[C]71=[CH]6C=CC=C7)(C#[O])(C#[O])[cH]1[cH]5[cH]4[cH]3[cH]21.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1ccccc1C |
Title of publication | Four-Electron-Donor Hemilabile η3-PPh3Ligand that Binds through a CC Bond Rather than an Agostic C−H Interaction, and Displacement of the CC by Methyl Iodide or Water |
Authors of publication | Cheng, Tan-Yun; Szalda, David J.; Hanson, Jonathan C.; Muckerman, James T.; Bullock, R. Morris |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 15 |
Pages of publication | 3785 |
a | 15.371 ± 0.002 Å |
b | 24.095 ± 0.002 Å |
c | 17.319 ± 0.002 Å |
α | 90 ± 0.02° |
β | 106.67 ± 0.02° |
γ | 90 ± 0.03° |
Cell volume | 6144.8 ± 1.3 Å3 |
Cell temperature | 95 ± 2 K |
Ambient diffraction temperature | 95 ± 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 | 0.0981 |
Residual factor for significantly intense reflections | 0.0738 |
Weighted residual factors for all reflections | 0.2097 |
Weighted residual factors for significantly intense reflections | 0.1899 |
Goodness-of-fit parameter for all reflections | 1.016 |
Goodness-of-fit parameter for significantly intense reflections | 1.078 |
Diffraction radiation wavelength | 1.1 Å |
Diffraction radiation type | x-rays |
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/4071807.html
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Users of the data should acknowledge the original authors of the
structural data.