Information card for entry 4083575

Structure parameters

• Formula: C44 H42 Br N3 O4 Pd
• Calculated formula: C44 H42 Br N3 O4 Pd
• SMILES: [Pd]123(Br)[N](=C(Nc4ccc(cc4)C)Nc4ccc(cc4)C)c4c(cc(cc4)C)[C]1(C(=O)OCC)=[C]2(c1ccccc1)C(=C3c1ccccc1)C(=O)OCC
• 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: 10.5265 ± 0.0004 Å
• b: 13.9731 ± 0.0006 Å
• c: 14.8358 ± 0.0005 Å
• α: 109.464 ± 0.004°
• β: 104.639 ± 0.003°
• γ: 95.51 ± 0.003°
• Cell volume: 1951.43 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No