Information card for entry 4120975

Structure parameters

• Formula: C57 H81 N4 O6
• Calculated formula: C57 H81 N4 O6
• Title of publication: Synthesis of a TREN in Which the Aryl Substituents are Part of a 45 Atom Macrocycle
• Authors of publication: Matthew F. Cain; William P. Forrest; Dmitry V. Peryshkov; Richard R. Schrock; Peter Müller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15338 - 15341
• a: 19.2832 ± 0.0004 Å
• b: 13.3747 ± 0.0003 Å
• c: 20.5415 ± 0.0004 Å
• α: 90°
• β: 103.562 ± 0.001°
• γ: 90°
• Cell volume: 5150.08 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1053
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes