Information card for entry 4069586

Structure parameters

• Formula: C44 H66 Br2 F2 N2 O4 Pd2 S2
• Calculated formula: C44 H66 Br2 F2 N2 O4 Pd2 S2
• SMILES: c12c(ccc(c1)F)C[NH2][Pd]134([C]2(=[C]1(C(=C(C3=O)CC)CC)CC)CC)[Br][Pd]123([C](c5c(ccc(c5)F)C[NH2]2)(=[C]1(C(=C(C3=O)CC)CC)CC)CC)[Br]4.O=S(C)C.O=S(C)C
• Title of publication: Insertion of One, Two, and Three Molecules of Alkyne into the Pd−C Bond of Ortho-palladated Primary and Secondary Arylalkylamines
• Authors of publication: Vicente, José; Saura-Llamas, Isabel; Turpín, Juana; Bautista, Delia; de Arellano, Carmen Ramírez; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 4175
• a: 10.179 ± 0.0006 Å
• b: 11.4544 ± 0.0007 Å
• c: 11.6891 ± 0.0007 Å
• α: 106.439 ± 0.002°
• β: 103.292 ± 0.002°
• γ: 104.686 ± 0.002°
• Cell volume: 1195.76 ± 0.13 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: 0.0566
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No