Information card for entry 4065633

Structure parameters

• Formula: C78 H80 F12 N12 O12 Pd2 S8
• Calculated formula: C77 H80 F9 N12 O9 Pd2 S7
• SMILES: [Pd]12([n]3ccc(SCCSc4cc[n]([Pd]5([n]6ccc(SCCSc7cc[n]1cc7)cc6)=C1N(C=CN1CN1C=5N(C=C1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)cc4)cc3)=C1N(C=CN1CN1C=2N(C=C1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• 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: 13.167 ± 0.014 Å
• b: 20.65 ± 0.02 Å
• c: 38.82 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10555 ± 19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.213
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No