Information card for entry 4301544

Structure parameters

• Formula: C91.5 H111.5 Cl12.5 N8 O4 Pd
• Calculated formula: C91.5 H111.5 Cl12.5 N8 O4 Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccc(cc1)N1CCCCC1)[n]1ccc(cc1)N1CCCCC1.C1CCC2(CC1)c1cc(c(c(c1)C)NC(=O)c1cc(cc(c1)C(C)(C)C)C(=O)Nc1c(cc(cc1C)C1(CCCCC1)c1cc(c(c(c1)C)NC(=O)c1cc(cc(c1)C(C)(C)C)C(=O)Nc1c(cc2cc1C)C)C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Stability of [2]Pseudorotaxanes Templated Through Second-Sphere Coordination
• Authors of publication: Barry A. Blight; James A. Wisner; Michael C. Jennings
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1920 - 1927
• a: 16.4463 ± 0.0002 Å
• b: 18.2388 ± 0.0002 Å
• c: 32.9736 ± 0.0004 Å
• α: 81.672 ± 0.005°
• β: 80.221 ± 0.006°
• γ: 87.215 ± 0.006°
• Cell volume: 9641.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No