Information card for entry 4024223

Structure parameters

• Formula: C20 H34 N4 O8
• Calculated formula: C20 H34 N4 O8
• SMILES: C1(=O)NCCCOCCOCCOCCCNC(=O)Nc2cccc(c2)N1.C(=O)(C)O.O
• Title of publication: Examination of the Structural Features That Favor the Columnar Self-Assembly of Bis-urea Macrocycles
• Authors of publication: Jun Yang; Mahender B. Dewal; David Sobransingh; Mark D. Smith; Yuewen Xu; Linda S. Shimizu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 102 - 110
• a: 9.1808 ± 0.0005 Å
• b: 15.9331 ± 0.0009 Å
• c: 16.1761 ± 0.0009 Å
• α: 90°
• β: 97.11 ± 0.001°
• γ: 90°
• Cell volume: 2348 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0434
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No