Information card for entry 4081096

Structure parameters

• Common name: Compound X
• Formula: C34 H25 Cl2 F5 Fe N Pt
• Calculated formula: C34 H25 Cl2 F5 Fe N Pt
• SMILES: [Pt]12(Cl)([n]3cccc4ccc5cccc(c5c34)[CH]1=[C]2(Cl)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)c1c(c(c(c(c1F)F)F)F)F.CCCCCC
• Title of publication: Unexpected Formation of Ferrocenyl(vinyl)benzoquinoline Ligands by Oxidation of an Alkyne Benzoquinolate Platinum(II) Complex
• Authors of publication: Berenguer, Jesús R.; Fernández, Julio; Giménez, Nora; Lalinde, Elena; Moreno, M. Teresa; Sánchez, Sergio
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3943
• a: 13.5378 ± 0.0002 Å
• b: 31.6724 ± 0.0006 Å
• c: 14.2095 ± 0.0003 Å
• α: 90°
• β: 95.402 ± 0.001°
• γ: 90°
• Cell volume: 6065.61 ± 0.19 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No