Information card for entry 7110374

Structure parameters

• Formula: C86 H86 B4 F16 N4 O8 Pd2 S4
• Calculated formula: C86 H86 B4 F16 N4 O8 Pd2 S4
• SMILES: [Pd]12([S](Cc3c2c(ccc3)C[S]1c1ccccc1)c1ccccc1)[n]1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(cc1)c1cc[n]([Pd]23[S](Cc4c3c(ccc4)C[S]2c2ccccc2)c2ccccc2)cc1.O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: 1,2-Bis(4,4′-dipyridinium)ethane: a versatile dication for the formation of [2]rotaxanes with dibenzo-24-crown-8 ether
• Authors of publication: Loeb, Stephen J.; Wisner, James A.
• Journal of publication: Chemical Communications
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 2757
• a: 17.8929 ± 0.0003 Å
• b: 14.3181 ± 0.0002 Å
• c: 19.4361 ± 0.0003 Å
• α: 90°
• β: 116.8 ± 0.001°
• γ: 90°
• Cell volume: 4444.52 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections: 0.1431
• Weighted residual factors for significantly intense reflections: 0.1198
• Goodness-of-fit parameter for all reflections: 0.974
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No