Information card for entry 7109884

Structure parameters

• Formula: C58 H53 B3 Cl4 F12 N8 O2 Pd3 S4
• Calculated formula: C56 H45 B3 F12 N8 O Pd3 S4
• SMILES: [Pd]123([n]4cccc5c4[n]4[Pd]61([Pd]1(c7c(c8[n]1c1[n]6cccc1cc8)c(sc7C)C)[n]1cccc6c1nc(cc6)c1cc(sc1C)C)(c1c(c4cc5)c(sc1C)C)[C]13C(c3[n]2c2ncccc2cc3)=C(SC=1C)C)[OH2].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Room temperature C-H bond activation on a [PdI-PdI] platform
• Authors of publication: Henri Doucet; Jitendra K. Bera
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9764
• a: 19.485 ± 0.002 Å
• b: 22.628 ± 0.003 Å
• c: 14.2391 ± 0.0016 Å
• α: 90°
• β: 100.457 ± 0.002°
• γ: 90°
• Cell volume: 6173.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0987
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No