Information card for entry 7051011

Structure parameters

• Formula: C44.5 H27 B4 Cl3 F24 O Ta
• Calculated formula: C44.5 H27 B Cl3 F24 O Ta
• Title of publication: Synthesis, X-ray crystal structure, NMR characterization and theoretical calculations on [Cp2Ta(η2-H2)(CO)]+, the first thermally stable group 5 dihydrogen complex
• Authors of publication: Sabo-Etienne, Sylviane; Rodriguez, Venancio; Donnadieu, Bruno; Chaudret, Bruno; Abou el Makarim, Hassna; Barthelat, Jean-Claude; Ulrich, Stefan; Limbach, Hans-Heinrich; Moïse, Claude
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 55
• a: 13.152 ± 0.002 Å
• b: 18.72 ± 0.003 Å
• c: 20.918 ± 0.003 Å
• α: 90°
• β: 99.4 ± 0.02°
• γ: 90°
• Cell volume: 5081 ± 1.4 ų
• Cell temperature: 120 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0623
• Goodness-of-fit parameter for significantly intense reflections: 0.9868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK(
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No