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Information card for entry 2220053
Preview
Coordinates | 2220053.cif |
---|---|
Structure factors | 2220053.hkl |
Original IUCr paper | HTML |
Chemical name | Pentacarbonyl-2κ^5^C-chlorido-1κCl-bis[1(η^5^)-cyclopentadienyl](μ- α-oxidobenzylidene-1:2κ^2^<i>O</i>:<i>C</i>)titaniumtungsten |
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Formula | C22 H15 Cl O6 Ti W |
Calculated formula | C22 H15 Cl O6 Ti W |
SMILES | [W](C(=[O][Ti]12345678(Cl)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O] |
Title of publication | Pentacarbonyl-2κ^5^<i>C</i>-chlorido-1κ<i>Cl</i>-bis[1(η^5^)-cyclopentadienyl](μ-α-oxidobenzylidene-1:2κ^2^<i>O</i>:<i>C</i>)titanium(IV)tungsten(0) |
Authors of publication | Esterhuysen, Catharine; Nel, I. B. Jacques; Esterhuysen, Matthias W.; Cronje, Stephanie |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 12 |
Pages of publication | m1534 |
a | 8.553 ± 0.001 Å |
b | 12.268 ± 0.001 Å |
c | 20.789 ± 0.003 Å |
α | 90° |
β | 95.903 ± 0.001° |
γ | 90° |
Cell volume | 2169.8 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0337 |
Residual factor for significantly intense reflections | 0.0254 |
Weighted residual factors for significantly intense reflections | 0.0595 |
Weighted residual factors for all reflections included in the refinement | 0.0623 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2220053.html
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Users of the data should acknowledge the original authors of the
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