Information card for entry 4075963

Structure parameters

• Chemical name: [(C5H5)Fe(C5H4HgCCCF3)]
• Formula: C13 H9 F3 Fe Hg
• Calculated formula: C13 H9 F3 Fe Hg
• SMILES: C([Hg][c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)#CC(F)(F)F
• Title of publication: Asymmetric Fluoro-alkynyl Mercurials: The Synthesis and Solid State Structures of RHgC⋮CCF3(R = Ph, Fc)
• Authors of publication: Brisdon, Alan K.; Crossley, Ian R.; Pritchard, Robin G.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 22
• Pages of publication: 5487
• a: 16.0728 ± 0.0006 Å
• b: 9.7449 ± 0.0003 Å
• c: 8.1183 ± 0.0003 Å
• α: 90°
• β: 100.862 ± 0.001°
• γ: 90°
• Cell volume: 1248.77 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No