Information card for entry 1512832

Structure parameters

• Formula: C16 H22 F6 O9 S2 V
• Calculated formula: C16 H22 F6 O9 S2 V
• SMILES: C1CCCO1.[OH2][V]12345678([OH2])([cH]9[cH]7[cH]4[cH]1[cH]89)[cH]1[cH]5[cH]3[cH]2[cH]61.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Bis(aqua)bis(eta5-cyclopentadienyl)vanadium(IV) bis(trifluoromethanesulfonate) tetrahydrofuran solvate: Synthesis and characterization
• Authors of publication: Theocharis C. Stamatatos; Spyros P. Perlepes; Catherine P. Raptopoulou; Aris Terzis; Nikolaos Klouras
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 747 - 751
• a: 8.1577 ± 0.0001 Å
• b: 21.0261 ± 0.0003 Å
• c: 13.4999 ± 0.0002 Å
• α: 90°
• β: 90.936 ± 0.001°
• γ: 90°
• Cell volume: 2315.26 ± 0.06 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No