Information card for entry 7152469

Structure parameters

• Formula: C107 H119.5 F12 N7.5 O25.5 S4
• Calculated formula: C107 H118.5 F12 N7.5 O25.5 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: 16.478 ± 0.004 Å
• b: 17.317 ± 0.004 Å
• c: 22.065 ± 0.005 Å
• α: 78.786 ± 0.003°
• β: 78.864 ± 0.003°
• γ: 65.622 ± 0.003°
• Cell volume: 5580 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1636
• Residual factor for significantly intense reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.3178
• Weighted residual factors for all reflections included in the refinement: 0.3647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No