Information card for entry 4024220

Structure parameters

• Formula: C16 H24 N4 O4
• Calculated formula: C16 H24 N4 O4
• SMILES: C1(=O)NCCOCCOCCNC(=O)NCc2cccc(CN1)c2
• 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: 8.1119 ± 0.0009 Å
• b: 23.87 ± 0.003 Å
• c: 8.8068 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1705.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No