Information card for entry 4514398

Structure parameters

• Formula: C87 H190 N3 O38 P Si3 Ti W9
• Calculated formula: C87 H190 N3 O38 P Si3 Ti W9
• Title of publication: Unveiling the Active Surface Sites in Heterogeneous Titanium-Based Silicalite Epoxidation Catalysts: Input of Silanol-Functionalized Polyoxotungstates as Soluble Analogues
• Authors of publication: Zhang, Teng; Mazaud, Louis; Chamoreau, Lise-Marie; Paris, Céline; Proust, Anna; Guillemot, Geoffroy
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2330
• a: 20.2301 ± 0.0017 Å
• b: 28.431 ± 0.002 Å
• c: 43.025 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24746 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No