Information card for entry 4109048

Structure parameters

• Common name: Cesium hexakis(2,6-dimethylphenylisocyanido)-tantalum
• Formula: C54 H54 Cs N6 Ta
• Calculated formula: C54 H54 Cs N6 Ta
• SMILES: C(#[N]c1c(C)cccc1C)[Ta](C#[N]c1c(C)cccc1C)(C#[N]c1c(C)cccc1C)(C#[N]c1c(C)cccc1C)(C#[N]c1c(C)cccc1C)C#[N]c1c(C)cccc1C.[Cs+]
• Title of publication: Homoleptic Isocyanidemetalates of 4d- and 5d-Transition Metals: [Nb(CNXyl)6]-, [Ta(CNXyl)6]-, and Derivatives Thereof1
• Authors of publication: Mikhail V. Barybin; William W. Brennessel; Benjamin E. Kucera; Mikhail E. Minyaev; Victor J. Sussman; Victor G. Young; John E. Ellis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 1141 - 1150
• a: 23.49 ± 0.016 Å
• b: 23.49 ± 0.016 Å
• c: 7.772 ± 0.005 Å
• α: 90 ± 0.012°
• β: 90 ± 0.012°
• γ: 120 ± 0.01°
• Cell volume: 3714 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No