Information card for entry 1559557

Structure parameters

• Formula: C96 H184 O28 Si14 Zr2
• Calculated formula: C96 H184 O28 Si14 Zr2
• Title of publication: Zirconium and hafnium polyhedral oligosilsesquioxane complexes ‒ green homogeneous catalysts in the formation of bio-derived ethers via a MPV/etherification reaction cascade
• Authors of publication: Garg, Shipra; Unruh, Daniel K.; Krempner, Clemens
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 211 - 218
• a: 20.0054 ± 0.0014 Å
• b: 24.0516 ± 0.0017 Å
• c: 27.5739 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13267.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No