Information card for entry 4024221

Structure parameters

• Formula: C18 H28 N4 O2
• Calculated formula: C18 H28 N4 O2
• SMILES: C1(=O)NCCCCCCCCNC(=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: 12.8503 ± 0.0007 Å
• b: 12.9078 ± 0.0007 Å
• c: 44.377 ± 0.003 Å
• α: 90°
• β: 97.186 ± 0.001°
• γ: 90°
• Cell volume: 7303 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No