Information card for entry 4001088

Structure parameters

• Common name: TAF16-PYR
• Formula: C20 H24 F16 N4 O4 Ta4
• Calculated formula: C10 H12 F16 N2 O4 Ta4
• SMILES: c1ccc[nH+]c1.c1ccc[nH+]c1.F[Ta]1(F)(F)(F)O[Ta](F)(F)(F)(F)O[Ta](O[Ta](O1)(F)(F)(F)F)(F)(F)(F)F
• Title of publication: A Solid-State NMR, X-ray Diffraction, and Ab Initio Investigation into the Structures of Novel Tantalum Oxyfluoride Clusters
• Authors of publication: Alam, Todd M.; Clawson, Jacalyn S.; Bonhomme, François; Thoma, Steven G.; Rodriguez, Mark A.; Zheng, Shaohui; Autschbach, Jochen
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 2205
• a: 9.0476 ± 0.0012 Å
• b: 15.897 ± 0.002 Å
• c: 10.823 ± 0.0015 Å
• α: 90°
• β: 92.327 ± 0.002°
• γ: 90°
• Cell volume: 1555.4 ± 0.4 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No