Information card for entry 4109979

Structure parameters

• 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 ų
• 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