Information card for entry 7001937

Structure parameters

• Formula: C5 H8 Cl8 Nb2 O5
• Calculated formula: C5 H8 Cl8 Nb2 O5
• SMILES: COC1CC(=[O][Nb](Cl)(Cl)(Cl)(O[Nb](Cl)(Cl)(Cl)(Cl)Cl)[O]=1)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: 8.8939 ± 0.0008 Å
• b: 15.2128 ± 0.0013 Å
• c: 13.6512 ± 0.0012 Å
• α: 90°
• β: 104.329 ± 0.001°
• γ: 90°
• Cell volume: 1789.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0212
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No