Information card for entry 4001087

Structure parameters

• Common name: TAF24-IMI
• Formula: C24 H40 F24 N16 O12 Ta8
• Calculated formula: C18 H30 F24 N12 O12 Ta8
• SMILES: [nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.[nH+]1cc[nH]c1.F[Ta]12(F)(F)O[Ta]3(F)(F)(F)O[Ta]4(O[Ta](O2)(F)(F)(F)O[Ta]2([O][Ta](O1)(F)(F)(F)O[Ta](O3)(F)(F)(F)O[Ta](O4)(O2)(F)(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: 13.3098 ± 0.0004 Å
• b: 13.3098 ± 0.0004 Å
• c: 27.436 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4209.2 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No