Information card for entry 4335479

Structure parameters

• Chemical name: hexakis(tetrabutylammonium)decatantalate, hexahydrate
• Formula: C96 H228 N6 O34 Ta10
• Calculated formula: C96 H216 N6 O34 Ta10
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[O]12[Ta]3456O[Ta]78(O[Ta]9%102([O]24[Ta]4%11%12%13[O]%143[Ta]31([O]9%11)(O[Ta]1(O[Ta]9%14([O]4[Ta]2([O]59)(O[Ta](O7)(O%10)(O%12)=O)(O8)=O)(O[Ta](O3)(O1)(O%13)=O)=O)(O6)=O)=O)=O)=O.O.O.O.C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
• Title of publication: Decatantalate-The Last Member of the Group 5 Decametalate Family
• Authors of publication: Miki Matsumoto; Yoshiki Ozawa; Atsushi Yagasaki; Yang Zhe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7825 - 7827
• a: 15.8517 ± 0.0008 Å
• b: 19.3635 ± 0.001 Å
• c: 21.9354 ± 0.0011 Å
• α: 90°
• β: 93.638 ± 0.001°
• γ: 90°
• Cell volume: 6719.4 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No