Information card for entry 7006054

Structure parameters

• Formula: C16 H17 Cl6 O2 Ta
• Calculated formula: C16 H17 Cl6 O2 Ta
• SMILES: CC(=O)c1ccccc1.Cl[Ta](Cl)(Cl)(Cl)(Cl)[Cl-].CC(c1ccccc1)=[OH+]
• Title of publication: Reactivity of niobium(v) and tantalum(v) halides with carbonyl compounds: synthesis of simple coordination adducts, C-H bond activation, C=O protonation, and halide transfer.
• Authors of publication: Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 38
• Pages of publication: 4343 - 4351
• a: 8.9858 ± 0.0011 Å
• b: 11.067 ± 0.0014 Å
• c: 11.0162 ± 0.0014 Å
• α: 90°
• β: 91.807 ± 0.002°
• γ: 90°
• Cell volume: 1095 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No