Information card for entry 4063388

Structure parameters

• Formula: C42 H68 B F3 P6 S4 W3
• Calculated formula: C42 H68 B F3 P6 S4 W3
• SMILES: [P]1(CC[P](C)(C)[W]23451(F)[W]167(F)([W]82([P](CC[P]8(C)C)(C)C)(F)([S]46)(S7)S5)([P](CC[P]1(C)C)(C)C)S3)(C)C.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mechanism of the Catalytic Hydrodefluorination of Pentafluoropyridine by Group Six Triangular Cluster Hydrides Containing Phosphines: A Combined Experimental and Theoretical Study
• Authors of publication: Beltrán, Tomás F.; Feliz, Marta; Llusar, Rosa; Mata, Jose A.; Safont, Vicent S.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 2
• Pages of publication: 290 - 297
• a: 11.137 ± 0.004 Å
• b: 14.984 ± 0.005 Å
• c: 16.85 ± 0.006 Å
• α: 82.866 ± 0.008°
• β: 81.808 ± 0.007°
• γ: 88.481 ± 0.007°
• Cell volume: 2761.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1341
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No