Information card for entry 1515512

Structure parameters

• Formula: C46 H52.71 N20.71 O4
• Calculated formula: C46 H52.71 N20.71 O4
• Title of publication: A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly
• Authors of publication: Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 494
• a: 8.0143 ± 0.0001 Å
• b: 22.0345 ± 0.0003 Å
• c: 13.2696 ± 0.0002 Å
• α: 90°
• β: 93.0774 ± 0.0005°
• γ: 90°
• Cell volume: 2339.91 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections: 0.1487
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9538
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No