Information card for entry 4134112

Structure parameters

• Formula: C69 H50 Cl2
• Calculated formula: C69 H50 Cl2
• Title of publication: Synthesis of Highly Twisted, Nonplanar Aromatic Macrocycles Enabled by Axially Chiral 4,5-Diphenylphenanthrene Building Block.
• Authors of publication: Li, Yuanming; Yagi, Akiko; Itami, Kenichiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 20.9151 ± 0.0004 Å
• b: 12.757 ± 0.0002 Å
• c: 18.9773 ± 0.0003 Å
• α: 90°
• β: 100.09 ± 0.0018°
• γ: 90°
• Cell volume: 4985.1 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No