Information card for entry 7206282

Structure parameters

• Formula: C39.5 H51.25 N3.75 O9
• Calculated formula: C39.5 H51.25 N3.75 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: 13.5639 ± 0.0001 Å
• b: 16.2244 ± 0.0001 Å
• c: 19.8583 ± 0.0002 Å
• α: 102.619 ± 0.0004°
• β: 92.0868 ± 0.0004°
• γ: 113.495 ± 0.0004°
• Cell volume: 3873.6 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.1441
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No