Information card for entry 7101526

Structure parameters

• Formula: C122 H164 Cl8 N6 O8 Pd
• Calculated formula: C122 H164 Cl8 N6 O8 Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccc(cc1)OCc1cc(cc(c1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1)OCc1cc(cc(c1)C(C)(C)C)C(C)(C)C.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.O(C(C)C)C(C)C.O(C(C)C)C(C)C
• Title of publication: Synthesis of a [2]Rotaxane Through First- and Second-Sphere Coordiantion
• Authors of publication: Barry A. Blight; James A. Wisner; M.C.Jennings
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 44
• a: 17.2816 ± 0.0004 Å
• b: 20.3272 ± 0.0008 Å
• c: 20.7318 ± 0.0009 Å
• α: 107.113 ± 0.001°
• β: 100.243 ± 0.002°
• γ: 113.611 ± 0.002°
• Cell volume: 6003.1 ± 0.4 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: 0.1015
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No