Information card for entry 4306967

Structure parameters

• Common name: [V3(m3-O)(m-OOCCH2Br)6(OH2)3][CF3SO3]H2O (4)
• Formula: C13 H20 Br6 F3 O20 S V3
• Calculated formula: C13 H14 Br6 F3 O20 S V3
• SMILES: [V]1234([O]=C(O[V]56([O]=C(O1)CBr)(OC(=[O][V](OC(=[O]5)CBr)([O]=C(O2)CBr)(OC(=[O]3)CBr)([OH2])[O]46)CBr)[OH2])CBr)[OH2].O=S(=O)([O-])C(F)(F)F.O
• Title of publication: Structural and Spectroscopic Evidence for the Formation of Trinuclear and Tetranuclear Vanadium(III)/Carboxylate Complexes of Acetate and Related Derivatives in Aqueous Solution
• Authors of publication: Riya Mukherjee; Brenda A. Dougan; Fiona H. Fry; Scott D. Bunge; Christopher J. Ziegler; Nicola E. Brasch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1575 - 1585
• a: 13.699 ± 0.004 Å
• b: 14.218 ± 0.004 Å
• c: 18.674 ± 0.006 Å
• α: 90°
• β: 107.652 ± 0.007°
• γ: 90°
• Cell volume: 3465.9 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2252
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.602
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No