Information card for entry 4109973

Structure parameters

• Formula: C98 H222 N6 O38 W10 Zr2
• Calculated formula: C66 H144 N4 O38 W10 Zr2
• SMILES: C[O]1[Zr]2345([O]67[W]89(=O)(O2)O[W]2(=O)(O3)O[W]36(=O)(O4)O[W]7(=O)(O5)(O8)O[W](=O)(O9)(O2)O3)[O](C)[Zr]23451[O]16[W]78(=O)(O2)O[W]2(=O)(O3)O[W]31(=O)(O4)O[W]6(=O)(O5)(O7)O[W](=O)(O8)(O2)O3.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 24.367 ± 0.005 Å
• b: 15.987 ± 0.003 Å
• c: 35.379 ± 0.008 Å
• α: 90°
• β: 91.155 ± 0.004°
• γ: 90°
• Cell volume: 13779 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.2882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.69 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No