Information card for entry 4065632

Structure parameters

• Formula: C74 H72 F12 N12 O12 Pd2 S8
• Calculated formula: C74 H72 F12 N12 O12 Pd2 S8
• SMILES: C12N(C=CN1CN1C(N(C=C1)c1c(C)cc(cc1C)C)=[Pd]1=2[n]2ccc(SSc3cc[n](cc3)[Pd]3(=C4N(C=CN4CN4C=3N(C=C4)c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)[n]3ccc(SSc4cc[n]1cc4)cc3)cc2)c1c(cc(cc1C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Self-Assembly of Palladium-Based Macrocycles with N-Heterocyclic Carbene as the “Corner” Ligand†
• Authors of publication: Xiao, Xu-Qiong; Jia, Ai-Quan; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4842
• a: 32.318 ± 0.011 Å
• b: 16.429 ± 0.006 Å
• c: 24.148 ± 0.009 Å
• α: 90°
• β: 131.085 ± 0.004°
• γ: 90°
• Cell volume: 9664 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1302
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No