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Information card for entry 7055793
Preview
Coordinates | 7055793.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Ti1 |
---|---|
Formula | C36 H50 N2 O4 Ti |
Calculated formula | C36 H50 N2 O4 Ti |
SMILES | c12C=[N]3[Ti]45([N](=Cc6c(c(cc(c6)C)C(C)(C)C)O4)[C@H]4[C@H](O5)CCCC4)(Oc1c(cc(c2)C)C(C)(C)C)O[C@@H]1CCCC[C@@H]31.c12C=[N]3[Ti]45([N](=Cc6c(c(cc(c6)C)C(C)(C)C)O4)[C@@H]4[C@@H](O5)CCCC4)(Oc1c(cc(c2)C)C(C)(C)C)O[C@H]1CCCC[C@H]31 |
Title of publication | Synthesis and structural characterization of titanium and zirconium complexes containing half-salen ligands as catalysts for polymerization reactions |
Authors of publication | Mandal, Mrinmay; Monkowius, Uwe; Chakraborty, Debashis |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
a | 14.4864 ± 0.0009 Å |
b | 17.4311 ± 0.0013 Å |
c | 16.5711 ± 0.0016 Å |
α | 90° |
β | 104.72 ± 0.003° |
γ | 90° |
Cell volume | 4047.1 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0626 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.1357 |
Weighted residual factors for all reflections included in the refinement | 0.1426 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
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/7055793.html
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structural data.