Information card for entry 4024437

Structure parameters

• Formula: C60 H52 N4 O4
• Calculated formula: C60 H52 N4 O4
• SMILES: O=C1c2cc(ccc2)C(=O)N(CC)c2ccc(cc2)c2ccc(cc2)c2ccc(N(C(=O)c3cc(ccc3)C(=O)N(CC)c3ccc(cc3)c3ccc(cc3)c3ccc(N1CC)cc3)CC)cc2
• Title of publication: Effect of Aromatic-Aromatic Interactions on the Conformational Stabilities of Macrocycle and Preorganized Structure during Macrocyclization
• Authors of publication: Kosuke Katagiri; Taichi Tohaya; Hyuma Masu; Masahide Tominaga; Isao Azumaya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2804 - 2810
• a: 7.765 ± 0.002 Å
• b: 24.472 ± 0.007 Å
• c: 13.084 ± 0.004 Å
• α: 90°
• β: 101.834 ± 0.005°
• γ: 90°
• Cell volume: 2433.5 ± 1.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2078
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.2942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No