Information card for entry 7109886

Structure parameters

• Formula: C126 H50 B4 Cl4 F60 N14 Pd2
• Calculated formula: C126 H50 B4 Cl4 F60 N14 Pd2
• SMILES: [Pd]123([n]4cccc5c4[n]4[Pd]1(c1c(c4cc5)n(cc1)C)([n]1cccc4c1nc(cc4)c1n(ccc1)C)[c]13c(n(cc1)C)c1[n]2c2ncccc2cc1)[n]1cccc2c1nc(cc2)c1n(ccc1)C.Fc1c([B]([NH2][B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F.[NH2]([B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.ClCCl.C(Cl)Cl
• 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: 18.389 ± 0.003 Å
• b: 18.555 ± 0.003 Å
• c: 22.215 ± 0.003 Å
• α: 100.835 ± 0.002°
• β: 103.159 ± 0.002°
• γ: 119.476 ± 0.002°
• Cell volume: 6009.7 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No