Information card for entry 7001934

Structure parameters

• Formula: C4 H8 Cl8 Nb2 O4
• Calculated formula: C4 H8 Cl8 Nb2 O4
• SMILES: C[O]1CC(=[O][Nb]1(Cl)(Cl)(Cl)O[Nb](Cl)(Cl)(Cl)(Cl)Cl)OC
• Title of publication: Fragmentation of oxygen-containing molecules via C‒O bond cleavage promoted by coordination to niobium and tantalum pentahalides
• Authors of publication: Marchetti, Fabio; Pampaloni, Guido; Zacchini, Stefano
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 34
• Pages of publication: 6759 - 6772
• a: 11.4931 ± 0.0006 Å
• b: 15.0005 ± 0.0008 Å
• c: 19.9805 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3444.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0184
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No