Information card for entry 4083582

Structure parameters

• Formula: C14 H18 Br2 N2 Pd
• Calculated formula: C14 H18 Br2 N2 Pd
• SMILES: [Pd]([n]1c(cccc1C)C)([n]1c(cccc1C)C)(Br)Br
• 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: 7.7462 ± 0.0013 Å
• b: 7.8788 ± 0.0013 Å
• c: 7.9134 ± 0.0014 Å
• α: 112.729 ± 0.003°
• β: 115.371 ± 0.002°
• γ: 94.726 ± 0.003°
• Cell volume: 384.27 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No