Information card for entry 7027663

Structure parameters

• Formula: C25 H11 F17 Mo O4 S
• Calculated formula: C25 H11 F17 Mo O4 S
• SMILES: [Mo]12345678([O]=C(OC)[C]3(Sc3c(F)c(F)c(F)c(F)c3F)=[C]2(C(=O)OC)C(=C4C(F)(F)F)C(F)(F)F)([C](#[C]1C(F)(F)F)C(F)(F)F)[cH]1[cH]6[cH]7[cH]8[cH]51
• Title of publication: Reactions of alkynes with molybdenum and tungsten bis(alkyne) complexes [M(SR)(CF3CCCF3)2(η5-C5H5)] (M = Mo, R = C6F5; M = W, R = C6H4Me-4): crystal and molecular structure of [Mo{η4-C(CF3)C(CF3)C(CO2Me)C(CO2Me)(SC6F5)}(CF3CCCF3)(η5-C5H5)] †
• Authors of publication: Agh-Atabay, Naz M.; Davidson, Jack L.; Dullweber, Uta; Douglas, Graeme; Muir, Kenneth W.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 21
• Pages of publication: 3883
• a: 10.878 ± 0.001 Å
• b: 15.302 ± 0.0015 Å
• c: 17.119 ± 0.002 Å
• α: 90°
• β: 103.89 ± 0.0013°
• γ: 90°
• Cell volume: 2766.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.085
• Goodness-of-fit parameter for all reflections: 0.987
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No