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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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178889 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18. |
4111817.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111817.cif |
| 63429 | 2012-08-01 | cif/ Adding structures of 4111817 via cif-deposit CGI script. |
4111817.cif |
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Users of the data should acknowledge the original authors of the
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