Information card for entry 4074363

Structure parameters

• Formula: C14 H24 Cl2 N4 O Pd S
• Calculated formula: C14 H24 Cl2 N4 O Pd S
• SMILES: [Pd]1(Cl)(Cl)=C2N(C=CN2C)CCCCN2C=1N(C=C2)C.S(C)(=O)C
• Title of publication: Extension of the Alkane Bridge in BisNHC−Palladium−Chloride Complexes. Synthesis, Structure, and Catalytic Activity
• Authors of publication: Ahrens, Sebastian; Zeller, Alexander; Taige, Maria; Strassner, Thomas
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5409
• a: 8.718 ± 0.0008 Å
• b: 9.056 ± 0.0006 Å
• c: 12.966 ± 0.0016 Å
• α: 75.813 ± 0.007°
• β: 84.518 ± 0.009°
• γ: 78.738 ± 0.006°
• Cell volume: 972.11 ± 0.17 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No