Information card for entry 4318433

Structure parameters

• Formula: C76 H136 Cl18 N4 Ta6
• Calculated formula: C76 H136 Cl18 N4 Ta6
• SMILES: C(c1ccccc1)[N+](CCCC)(CCCC)CCCC.[N+](Cc1ccccc1)(CCCC)(CCCC)CCCC.Cl[Ta]123[Cl][Ta]45(Cl)[Cl][Ta]6(Cl)([Cl][Ta]7(Cl)([Cl][Ta](Cl)([Cl][Ta]([Cl]2)(Cl)([Cl]4)[Cl]7)([Cl]6)[Cl]1)[Cl]5)[Cl]3.C(c1ccccc1)[N+](CCCC)(CCCC)CCCC.[N+](Cc1ccccc1)(CCCC)(CCCC)CCCC
• Title of publication: Gallium and Gallium Dichloride, New Solid-State Reductants in Preparative Transition Metal Chemistry. New, Lower Temperature Syntheses and Convenient Isolation of Hexatantalum Tetradecachloride Octahydrate, Ta6(μ-Cl)12Cl2(OH2)4.4H2O, and Synthesis and Solid-State Structure of a Tetraalkylammonium Derivative, [N(CH2Ph)Bu3]4[Ta6(μ-Cl)12Cl6], of the Reduced [Ta6(μ-Cl)12]2+ Cluster Core1
• Authors of publication: Daniel N. T. Hay; Dale C. Swenson; Louis Messerle
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4700 - 4707
• a: 12.9703 ± 0.0006 Å
• b: 14.0317 ± 0.0008 Å
• c: 14.0542 ± 0.0008 Å
• α: 69.074 ± 0.003°
• β: 83.616 ± 0.003°
• γ: 82.896 ± 0.003°
• Cell volume: 2364.5 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No