Information card for entry 4024219

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: 9.1218 ± 0.0006 Å
• b: 9.8426 ± 0.0007 Å
• c: 10.7786 ± 0.0007 Å
• α: 101.029 ± 0.002°
• β: 112.749 ± 0.001°
• γ: 91.45 ± 0.001°
• Cell volume: 870.68 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0724
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No