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Information card for entry 4112547
Preview
Coordinates | 4112547.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H50 B Br F20 N O P Ti |
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Calculated formula | C50 H50 B Br F20 N O P Ti |
SMILES | Br[Ti]1234([O]5CCCC5)(N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
Title of publication | Isolation and Characterization of a Monomeric Cationic Titanium Hydride |
Authors of publication | Kuangbiao Ma; Warren E. Piers; Yuan Gao; Masood Parvez |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 5668 - 5669 |
a | 10.597 ± 0.003 Å |
b | 16.036 ± 0.004 Å |
c | 15.346 ± 0.005 Å |
α | 90° |
β | 92.82 ± 0.011° |
γ | 90° |
Cell volume | 2604.6 ± 1.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 9 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.052 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.0926 |
Weighted residual factors for all reflections included in the refinement | 0.0989 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
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/4112547.html
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Users of the data should acknowledge the original authors of the
structural data.