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Information card for entry 4079692
Preview
Coordinates | 4079692.cif |
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Original paper (by DOI) | HTML |
Formula | C24 H22 O2 Ti |
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Calculated formula | C24 H22 O2 Ti |
SMILES | c1(ccccc1)O[Ti]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)OC(=C)c1ccccc1 |
Title of publication | Ambient-Temperature Carbon‒Oxygen Bond Cleavage of an α-Aryloxy Ketone with Cp2Ti(BTMSA) and Selective Protonolysis of the Resulting Ti‒OR Bonds |
Authors of publication | Desnoyer, Addison N.; Fartel, Beata; MacLeod, K. Cory; Patrick, Brian O.; Smith, Kevin M. |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 21 |
Pages of publication | 7625 |
a | 13.325 ± 0.0019 Å |
b | 9.454 ± 0.0013 Å |
c | 14.545 ± 0.002 Å |
α | 90° |
β | 92.884 ± 0.004° |
γ | 90° |
Cell volume | 1830 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0803 |
Residual factor for significantly intense reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.1061 |
Weighted residual factors for all reflections included in the refinement | 0.1209 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
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/4079692.html
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