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Information card for entry 4109976
Preview
| Coordinates | 4109976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H113 N3 O19 W5 Zr |
|---|---|
| Calculated formula | C54 H113 N3 O19 W5 Zr |
| 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 | 16.2557 ± 0.0007 Å |
| b | 23.8817 ± 0.0011 Å |
| c | 18.4678 ± 0.0008 Å |
| α | 90° |
| β | 90.018 ± 0.002° |
| γ | 90° |
| Cell volume | 7169.5 ± 0.5 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0753 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109976.cif |
| 178845 | 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. |
4109976.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109976.cif |
| 58755 | 2012-05-30 | cif/ Adding structures of 4109976 via cif-deposit CGI script. |
4109976.cif |
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Users of the data should acknowledge the original authors of the
structural data.