Information card for entry 4082226

Structure parameters

• Formula: C54 H50 Cl2 F3 N3 O10 Pd S
• Calculated formula: C54 H46 Cl2 F3 N3 O10 Pd S
• Title of publication: Insertion Reactions of Six-Membered CyclopalladatedN,N′,N″-Triarylguanidine, [Pd{κ2(C,N)-C6H3Me-3(NHC(NHAr)(═NAr))-2}(μ-Br)]2(Ar = 2-MeC6H4) with PhC≡C—C(O)OR (R = Me and Et): A Gateway to Second Orthopalladation through Novel Rearrangements
• Authors of publication: Saxena, Priya; Thirupathi, Natesan; Nethaji, Munirathinam
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7580
• a: 13.5054 ± 0.0005 Å
• b: 14.2285 ± 0.0005 Å
• c: 28.8166 ± 0.0014 Å
• α: 90°
• β: 92.806 ± 0.004°
• γ: 90°
• Cell volume: 5530.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No