Information card for entry 4024222

Structure parameters

• Formula: C19 H32 N4 O6
• Calculated formula: C19 H32 N4 O6
• SMILES: c1c2cccc1NC(=O)NCCCOCCOCCOCCCNC(=O)N2.OC
• 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: 16.33 ± 0.0006 Å
• b: 16.1503 ± 0.0006 Å
• c: 8.5508 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2255.14 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No