Information card for entry 4104785

Structure parameters

• Common name: Final
• Chemical name: Final
• Formula: C180 H168 B8 F32 N24 P8 Pd4
• Calculated formula: C180 H168 B8 F32 N24 P8 Pd4
• SMILES: [Pd]12([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc(cc1)c1cnn(c1)CCn1ncc(c1)c1cc[n]([Pd]3([P](CCC[P]3(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[n]3ccc(c4cnn(CCn5ncc(c6cc[n]2cc6)c5)c4)cc3)cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Octapi Interactions: Self-Assembly of a Pd-Based [2]Catenane Driven by Eightfold π Interactions
• Authors of publication: Jinzhen Lu; David R. Turner; Lindsay P. Harding; Lindsay T. Byrne; Murray V. Baker; Stuart R. Batten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10372 - 10373
• a: 21.7401 ± 0.0005 Å
• b: 19.5657 ± 0.001 Å
• c: 54.261 ± 0.002 Å
• α: 90°
• β: 94.895 ± 0.001°
• γ: 90°
• Cell volume: 22996.3 ± 1.5 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• 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: 0.1529
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2524
• Weighted residual factors for all reflections included in the refinement: 0.2846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No