Information card for entry 4022643

Structure parameters

• Formula: C30 H38 N4 O2
• Calculated formula: C30 H38 N4 O2
• SMILES: c1(N(C)C(=O)N(c2cccc(N(C(=O)N(c3ccccc3C(C)C)C)C)c2)C)ccccc1C(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: 13.3864 ± 0.0019 Å
• b: 8.7037 ± 0.0013 Å
• c: 23.48 ± 0.003 Å
• α: 90°
• β: 95.709 ± 0.002°
• γ: 90°
• Cell volume: 2722.2 ± 0.7 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: 0.059
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No