Information card for entry 4065630

Structure parameters

• Formula: C25 H28 Br2 N4 Pd
• Calculated formula: C25 H28 Br2 N4 Pd
• SMILES: [Pd]1(Br)(Br)=C2N(C=CN2CN2C=1N(C=C2)c1c(cc(cc1C)C)C)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: 7.832 ± 0.004 Å
• b: 16.907 ± 0.008 Å
• c: 11.731 ± 0.006 Å
• α: 90°
• β: 92.313 ± 0.005°
• γ: 90°
• Cell volume: 1552.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No