Information card for entry 4022641

Structure parameters

• Formula: C37 H44 N6 O3
• Calculated formula: C37 H44 N6 O3
• SMILES: c1(ccccc1)N(C)C(=O)N(C)c1cc(ccc1)N(C)C(=O)N(C)c1cc(ccc1)N(C)C(=O)N(C)c1c(cccc1)C(C)CC
• 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: 7.989 ± 0.0005 Å
• b: 8.2057 ± 0.0005 Å
• c: 26.808 ± 0.0017 Å
• α: 87.394 ± 0.001°
• β: 88.309 ± 0.001°
• γ: 72.692 ± 0.001°
• Cell volume: 1675.86 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No