Information card for entry 7120697

Structure parameters

• Common name: propellicene-octacarboxylate
• Formula: C205.65 H169.65 Cl4.95 O48
• Calculated formula: C205.65 H169.65 Cl4.95 O48
• Title of publication: Non-Planar Oligoarylene Macrocycles from Biphenyl
• Authors of publication: Robert, Antoine; Dechambenoit, Pierre; Hillard, Elizabeth A.; Bock, Harald; Durola, Fabien
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 19.3857 ± 0.0009 Å
• b: 34.8893 ± 0.0017 Å
• c: 29.1718 ± 0.0014 Å
• α: 90°
• β: 101.784 ± 0.002°
• γ: 90°
• Cell volume: 19314.6 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2395
• Residual factor for significantly intense reflections: 0.1416
• Weighted residual factors for significantly intense reflections: 0.3721
• Weighted residual factors for all reflections included in the refinement: 0.4291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.43
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No