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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 |
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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
structural data.