Information card for entry 7103173

Structure parameters

• Formula: C27 H28 N6 Pd S2
• Calculated formula: C27 H28 N6 Pd S2
• SMILES: C1C(C)(C)C2=CSC3N=C4c5ccccc5C(N4[Pd]1([N]2=3)[n]1ccccc1)=Nc1nc(cs1)C(C)(C)C
• Title of publication: Facile intramolecular C(sp3)-H bond activation with PdII.
• Authors of publication: Bröring, Martin; Kleeberg, Christian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 24
• Pages of publication: 2777 - 2778
• a: 10.3605 ± 0.0008 Å
• b: 23.687 ± 0.003 Å
• c: 11.4803 ± 0.0009 Å
• α: 90°
• β: 102.311 ± 0.009°
• γ: 90°
• Cell volume: 2752.6 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No