Information card for entry 7001749

Structure parameters

• Formula: C59 H52 F4 N P4 Pt2 S2
• Calculated formula: C59 H52 F4 N P4 Pt2 S2
• SMILES: [Pt]12(S[Pt]3([S]1c1c(c(nc(c1F)F)F)F)[P](CCC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CCC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Aromatic C–F activation by complexes containing the {Pt2S2} core via nucleophilic substitution: a combined experimental and theoretical study
• Authors of publication: Nova, Ainara; Mas-Ballesté, Rubén; Ujaque, Gregori; González-Duarte, Pilar; Lledós, Agustí
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 30
• Pages of publication: 5980 - 5988
• a: 12.7777 ± 0.0005 Å
• b: 19.9091 ± 0.0006 Å
• c: 24.4992 ± 0.0009 Å
• α: 90°
• β: 95.906 ± 0.002°
• γ: 90°
• Cell volume: 6199.3 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No