Information card for entry 7206280

Structure parameters

• Formula: C42 H46 F5 I N2 O9
• Calculated formula: C42 H46 F5 I N2 O9
• Title of publication: Dimeric self-association of an isophthalamide macrocycle in solution and the solid state
• Authors of publication: Serpell, Christopher J.; Thomas, Owen; Odell, Barbara; Claridge, Timothy D. W.; Chall, Ricky; Thompson, Amber L.; Beer, Paul D.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4586
• a: 50.61 ± 0.03 Å
• b: 9.703 ± 0.006 Å
• c: 19.082 ± 0.011 Å
• α: 90°
• β: 110.46 ± 0.006°
• γ: 90°
• Cell volume: 8779 ± 9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections: 0.1154
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2305
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No