Information card for entry 4022644

Structure parameters

• Formula: C32 H42 N4 O2
• Calculated formula: C32 H42 N4 O2
• SMILES: c1(c(cccc1CC)CC)N(C(=O)N(c1cccc(c1)N(C(=O)N(c1c(cccc1CC)CC)C)C)C)C
• Title of publication: Synthesis and Stacked Conformations of Symmetrical and Unsymmetrical Oligo-ureas of Metaphenylenediamine
• Authors of publication: Jonathan Clayden; Loïc Lemiègre; Madeleine Helliwell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2302 - 2308
• a: 13.691 ± 0.014 Å
• b: 46.59 ± 0.05 Å
• c: 8.981 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5729 ± 10 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2481
• Weighted residual factors for all reflections included in the refinement: 0.2718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No