Information card for entry 4301543

Structure parameters

• Formula: C90 H114 Cl2 N6 O6 Pd
• Calculated formula: C90 H114 Cl2 N6 O6 Pd
• SMILES: c1cc(cc[n]1[Pd](Cl)(Cl)[n]1ccc(cc1)OCCCCCC)OCCCCCC.C1CCC2(CC1)c1cc(c(c(c1)C)NC(=O)c1cc(cc(c1)C(C)(C)C)C(=O)Nc1c(cc(C3(CCCCC3)c3cc(c(c(c3)C)NC(=O)c3cc(cc(c3)C(C)(C)C)C(=O)Nc3c(cc2cc3C)C)C)cc1C)C)C
• 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: 12.3713 ± 0.0006 Å
• b: 16.4045 ± 0.0007 Å
• c: 20.7926 ± 0.0009 Å
• α: 90°
• β: 106.068 ± 0.003°
• γ: 90°
• Cell volume: 4054.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No