Information card for entry 4082227

Structure parameters

• Formula: C53 H46 F3 N3 O9 Pd S
• Calculated formula: C53 H44.5 F3 N3 O9 Pd S
• SMILES: [Pd]123([N](=C(Nc4ccccc4C)Nc4ccccc4C)c4c(cccc4C)[C@@]1(C(=O)OC)C1=C(C(=O)OC)C(=C(C(=O)OC)[C@]1(c1ccccc1)[c]12[cH]3cccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F.[Pd]123([N](=C(Nc4ccccc4C)Nc4ccccc4C)c4c(cccc4C)[C@]1(C(=O)OC)C1=C(C(=O)OC)C(=C(C(=O)OC)[C@@]1(c1ccccc1)[c]12[cH]3cccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F
• 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: 15.5705 ± 0.0005 Å
• b: 16.5957 ± 0.0005 Å
• c: 21.0323 ± 0.0006 Å
• α: 108.216 ± 0.004°
• β: 90.186 ± 0.003°
• γ: 93.039 ± 0.003°
• Cell volume: 5154.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No