Information card for entry 7001933

Structure parameters

• Formula: C4 H8 Br8 Nb2 O4
• Calculated formula: C4 H8 Br8 Nb2 O4
• SMILES: Br[Nb](Br)(Br)(Br)(Br)O[Nb]1(Br)(Br)(Br)[O](C)CC(=[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: 13.6421 ± 0.0018 Å
• b: 9.6914 ± 0.0013 Å
• c: 13.9238 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1840.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No