Information card for entry 7109883

Structure parameters

• Formula: C41 H37 B2 Cl4 F8 N9 O Pd2
• Calculated formula: C41 H35 B2 Cl4 F8 N9 O Pd2
• SMILES: [Pd]12([n]3cccc4c3[n]3[Pd](c5c(c3cc4)n(cc5)C)([n]3cccc4c3cc(cc4)c3n(ccc3)C)[C]13=C(N(C=C3)C)c1[n]2c2ncccc2cc1)[OH2].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].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: 11.4647 ± 0.0016 Å
• b: 14.1481 ± 0.0019 Å
• c: 15.65 ± 0.002 Å
• α: 111.841 ± 0.002°
• β: 91.505 ± 0.002°
• γ: 108.809 ± 0.002°
• Cell volume: 2199.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No