Information card for entry 1515511

Structure parameters

• Formula: C44.4 H54.28 Cl4 N9.47 O5.47
• Calculated formula: C44.404 H54.276 Cl4 N9.468 O5.468
• 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: 10.192 ± 0.0001 Å
• b: 20.0159 ± 0.0003 Å
• c: 24.1601 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4928.71 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P c m b
• Hall space group symbol: -P 2bc 2c
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections: 0.2127
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9493
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No