Information card for entry 4305998

Structure parameters

• Formula: C25 H27 N2 P Pd S
• Calculated formula: C25 H27 N2 P Pd S
• SMILES: [Pd]12([P](C=C3N1CCS3)(c1ccccc1)c1ccccc1)[N](Cc1c2cccc1)(C)C
• Title of publication: Formation of P-C Bonds under Unexpectedly Mild Conditions. Phosphoryl Migration and Metal Coordination of Diphenylphosphinomethyl-oxazolines and -thiazolines
• Authors of publication: Roberto Pattacini; Günter Margraf; Abdelatif Messaoudi; Nicola Oberbeckmann-Winter; Pierre Braunstein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9886 - 9897
• a: 9.661 ± 0.0001 Å
• b: 10.901 ± 0.0002 Å
• c: 12.78 ± 0.0002 Å
• α: 111.414 ± 0.001°
• β: 110.096 ± 0.001°
• γ: 90.23 ± 0.001°
• Cell volume: 1163.75 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No