Information card for entry 7109885

Structure parameters

• Formula: C71 H61 B3 Br F12 N8 O Pd3 S4
• Calculated formula: C59 H47 B3 Br 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)c1c(Br)c(sc1C)C)(c1c(c4cc5)c(sc1C)C)c13c(c(sc1C)C)c1[n]2c2ncccc2cc1)[OH2].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1ccccc1
• 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: 22.464 ± 0.004 Å
• b: 22.228 ± 0.004 Å
• c: 25.76 ± 0.004 Å
• α: 90°
• β: 100.596 ± 0.004°
• γ: 90°
• Cell volume: 12643 ± 4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1871
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No