Information card for entry 4023187

Structure parameters

• Formula: C41 H56 N4 O
• Calculated formula: C41 H56 N4 O
• Title of publication: Synthesis, Structure, and Conformation of Aza[1~n~]metacyclophanes
• Authors of publication: Matthew Vale; Maren Pink; Suchada Rajca; Andrzej Rajca
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 27 - 35
• a: 15.9429 ± 0.0007 Å
• b: 16.1959 ± 0.0007 Å
• c: 16.0036 ± 0.0007 Å
• α: 90°
• β: 117.926 ± 0.001°
• γ: 90°
• Cell volume: 3651.1 ± 0.3 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 ± 2 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: 0.0562
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No