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Information card for entry 4001087
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4001087.cif |
---|---|
Original paper (by DOI) | HTML |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4001087.html
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Users of the data should acknowledge the original authors of the
structural data.