Information card for entry 4074471

Structure parameters

• Formula: C47 H55 Cl9 N4 O8 Pd S4
• Calculated formula: C47 H55 Cl9 N4 O8 Pd S4
• SMILES: [Pd]12345[CH]6CN(S(=O)(=O)c7ccc(cc7)C)CC=CCN(S(=O)(=O)c7ccc(cc7)C)C[CH]5=[CH]4CN(S(=O)(=O)c4ccc(cc4)C)C[CH]3=[CH]2CN(S(=O)(=O)c2ccc(cc2)C)C[CH]1=6.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Chiral and Stable Palladium(0) Complexes of Polyunsaturated Aza-macrocyclic Ligands: Synthesis and Structural Analysis
• Authors of publication: Pla-Quintana, Anna; Torrent, Anna; Dachs, Anna; Roglans, Anna; Pleixats, Roser; Moreno-Mañas, Marcial; Parella, Teodor; Benet-Buchholz, Jordi
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 5612
• a: 13.4499 ± 0.0007 Å
• b: 15.1587 ± 0.0008 Å
• c: 15.6612 ± 0.0008 Å
• α: 75.941 ± 0.001°
• β: 74.791 ± 0.001°
• γ: 74.997 ± 0.001°
• Cell volume: 2923.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No