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Information card for entry 4109979
Preview
| Coordinates | 4109979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C57 H125 N3 O21 W5 Zr |
|---|---|
| Calculated formula | C57 H120 N3 O20.5 W5 Zr |
| SMILES | [W]1234(=O)[O]5678[W]9%10(=O)(O1)O[W]15(=O)(O2)O[W]26(=O)(O3)O[W]7(=O)(O4)(O9)O[Zr]38(O%10)(O1)(O2)[O]=C(C)C=C(O3)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O(CC)CC |
| Title of publication | Synthesis and Reactivity of the Methoxozirconium Pentatungstate (nBu4N)6[{(μ-MeO)ZrW5O18}2]: Insights into Proton-Transfer Reactions, Solution Dynamics, and Assembly of {ZrW5O18}2- Building Blocks |
| Authors of publication | R. John Errington; Sagar S. Petkar; Paul S. Middleton; William McFarlane; William Clegg; Robert A. Coxall; Ross W. Harrington |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12181 - 12196 |
| a | 16.9153 ± 0.0007 Å |
| b | 24.9724 ± 0.001 Å |
| c | 17.949 ± 0.0007 Å |
| α | 90° |
| β | 90.054 ± 0.002° |
| γ | 90° |
| Cell volume | 7581.9 ± 0.5 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178845 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/99. |
4109979.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109979.cif |
| 58758 | 2012-05-30 | cif/ Adding structures of 4109979 via cif-deposit CGI script. |
4109979.cif |
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Users of the data should acknowledge the original authors of the
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