Information card for entry 4083573

Structure parameters

• Formula: C42 H38 Br N3 O7 Pd
• Calculated formula: C42 H38 Br N3 O7 Pd
• SMILES: [Pd]123(Br)[N](=C(Nc4ccccc4OC)Nc4ccccc4OC)c4c(cccc4OC)[C]1(C(=O)OC)=[C]2(c1ccccc1)C(=C3c1ccccc1)C(=O)OC
• 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: 10.9471 ± 0.0006 Å
• b: 13.6849 ± 0.0007 Å
• c: 25.9119 ± 0.0013 Å
• α: 90°
• β: 97.609 ± 0.002°
• γ: 90°
• Cell volume: 3847.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No