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Information card for entry 4111817
Preview
Coordinates | 4111817.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H66 Li4 N4 O29 Ti2 |
---|---|
Calculated formula | C60 H66 Li4 N4 O29 Ti2 |
SMILES | [Ti]12345[O]6[Li]7([O]=C(c8c6c(O1)ccc8)OC)[O]1[Ti]68(Oc9c1c(ccc9)C(=[O]7)OC)([O]1[Li]7([O]2c2c(O3)cccc2C(=[O]7)OC)[O]=C(c2c1c([O]6[Li]([OH2])([O]=CN(C)C)[O]=CN(C)C)ccc2)OC)[O]1[Li]2([O]4c3c(O5)cccc3C(=[O]2)OC)[O]=C(c2c1c(O8)ccc2)OC.O=CN(C)C.O=CN(C)C |
Title of publication | Hierarchical Assembly of Helicate-Type Dinuclear Titanium(IV) Complexes |
Authors of publication | Markus Albrecht; Sebastian Mirtschin; Marita de Groot; Ingo Janser; Jan Runsink; Gerhard Raabe; Michael Kogej; Christoph A. Schalley; Roland Fröhlich |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2005 |
Journal volume | 127 |
Pages of publication | 10371 - 10387 |
a | 14.53 ± 0.001 Å |
b | 21.692 ± 0.001 Å |
c | 22.298 ± 0.001 Å |
α | 90° |
β | 108.38 ± 0.01° |
γ | 90° |
Cell volume | 6669.5 ± 0.7 Å3 |
Cell temperature | 198 ± 2 K |
Ambient diffraction temperature | 198 ± 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 | 0.1379 |
Residual factor for significantly intense reflections | 0.0872 |
Weighted residual factors for significantly intense reflections | 0.2291 |
Weighted residual factors for all reflections included in the refinement | 0.2629 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
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/4111817.html
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Users of the data should acknowledge the original authors of the
structural data.