Information card for entry 4065631

Structure parameters

• Formula: C35 H36 F6 N8 O6 Pd S2
• Calculated formula: C33 H36 N8 Pd
• SMILES: C1N2C(=[Pd](=C3N(C=CN13)c1c(cc(cc1C)C)C)([n]1ccncc1)[n]1ccncc1)N(C=C2)c1c(cc(cc1C)C)C
• 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: 19.935 ± 0.008 Å
• b: 12.762 ± 0.005 Å
• c: 19.086 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4856 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No