Information card for entry 7002337

Structure parameters

• Formula: C4 H12 Br6 O4 Ta2
• Calculated formula: C4 H12 Br6 O4 Ta2
• SMILES: C[O]1[Ta](OC)(Br)(Br)([O](C)[Ta]1(OC)(Br)(Br)Br)Br
• Title of publication: The reactivity of 1,1-dialkoxyalkanes with niobium and tantalum pentahalides. Formation of coordination compounds, C‒H and C‒C bond activation and the X-ray structure of the stable carboxonium species [Me2CCHC(OMe)Me][NbCl5(OMe)]
• Authors of publication: Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 38
• Pages of publication: 8096 - 8106
• a: 6.51 ± 0.004 Å
• b: 7.174 ± 0.004 Å
• c: 9.206 ± 0.005 Å
• α: 75.974 ± 0.007°
• β: 80.17 ± 0.008°
• γ: 76.556 ± 0.008°
• Cell volume: 402.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No