Information card for entry 4022646

Structure parameters

• Formula: C28 H34 N4 O2
• Calculated formula: C28 H34 N4 O2
• SMILES: O=C(N(C)c1cccc(N(C(=O)N(c2cc(CC)ccc2)C)C)c1)N(c1cc(CC)ccc1)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: 21.969 ± 0.017 Å
• b: 6.777 ± 0.005 Å
• c: 17.569 ± 0.011 Å
• α: 90°
• β: 111.03 ± 0.06°
• γ: 90°
• Cell volume: 2442 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No