Information card for entry 4083579

Structure parameters

• Formula: C41 H45 Br N4 O9 Pd
• Calculated formula: C41 H43 Br N4 O9 Pd
• SMILES: [Pd]1(C(=C([C@]2(N(c3c([C@@]12C(=O)OC)cccc3C)C(=[NH+]c1ccccc1C)Nc1ccccc1C)C(=O)OC)C(=O)OC)C(=O)OC)(Br)[n]1c(cccc1C)C.O.[Pd]1(C(=C([C@@]2(N(c3c([C@]12C(=O)OC)cccc3C)C(=[NH+]c1ccccc1C)Nc1ccccc1C)C(=O)OC)C(=O)OC)C(=O)OC)(Br)[n]1c(cccc1C)C.O
• Title of publication: Mono- and Dialkyne Insertion Reactions of CyclopalladatedN,N′,N″-Triarylguanidines [κ2(C,N)Pd(μ-Br)]2andcis-/trans-[κ2(C,N)Pd(Lewis Base)Br]. Scaffolds for Enlarged, Rearranged, and Zwitterionic Palladacycles through Ring Contraction cum Amine‒Imine Tautomerization
• Authors of publication: Saxena, Priya; Thirupathi, Natesan; Nethaji, Munirathinam
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3182
• a: 27.9205 ± 0.0008 Å
• b: 11.6811 ± 0.0005 Å
• c: 25.6963 ± 0.0007 Å
• α: 90°
• β: 98.8 ± 0.003°
• γ: 90°
• Cell volume: 8282 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No