Information card for entry 7006052

Structure parameters

• Formula: C6 H11 Cl4 O2 Ta
• Calculated formula: C6 H11 Cl4 O2 Ta
• SMILES: [Ta]1(Cl)(Cl)(Cl)(Cl)[O]=C(CC(O1)(C)C)C
• 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: 6.7058 ± 0.0012 Å
• b: 15.462 ± 0.003 Å
• c: 12.189 ± 0.002 Å
• α: 90°
• β: 102.753 ± 0.002°
• γ: 90°
• Cell volume: 1232.6 ± 0.4 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: 0.0231
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No