Information card for entry 7206277

Structure parameters

• Formula: C36 H46 N2 O9
• Calculated formula: C36 H46 N2 O9
• SMILES: c1c2cc(cc1C(=O)NCCOc1ccc(cc1)OCCOCCOCCOCCOc1ccc(cc1)OCCNC2=O)C(C)(C)C
• 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: 10.2724 ± 0.0002 Å
• b: 13.2776 ± 0.0002 Å
• c: 13.7434 ± 0.0003 Å
• α: 68.6691 ± 0.001°
• β: 83.2934 ± 0.0009°
• γ: 70.409 ± 0.0009°
• Cell volume: 1644.98 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.1656
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No