Information card for entry 7152472

Structure parameters

• Formula: C138 H144 F12 N12 O39 S4
• Calculated formula: C138 H126 F12 N12 O39 S4
• Title of publication: [2]Pseudorotaxanes, [2]rotaxanes and metal-organic rotaxane frameworks containing tetra-substituted dibenzo[24]crown-8 wheels.
• Authors of publication: Mercer, Darren J.; Yacoub, Joe; Zhu, Kelong; Loeb, Stephanie K.; Loeb, Stephen J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 6094 - 6104
• a: 21.417 ± 0.003 Å
• b: 25.553 ± 0.003 Å
• c: 13.838 ± 0.002 Å
• α: 90°
• β: 103.228 ± 0.002°
• γ: 90°
• Cell volume: 7372.2 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2414
• Residual factor for significantly intense reflections: 0.1361
• Weighted residual factors for significantly intense reflections: 0.2818
• Weighted residual factors for all reflections included in the refinement: 0.3449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No