Information card for entry 1570373

Structure parameters

• Formula: C136 H90 Cl2 N4 O16
• Calculated formula: C136 H90 Cl2 N4 O16
• Title of publication: Mutual induced fit transition structure stabilization of corannulene's bowl-to-bowl inversion in a perylene bisimide cyclophane.
• Authors of publication: Weh, Manuel; Kroeger, Asja A.; Anhalt, Olga; Karton, Amir; Würthner, Frank
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 609 - 617
• a: 13.2705 ± 0.001 Å
• b: 21.6957 ± 0.0016 Å
• c: 22.113 ± 0.0017 Å
• α: 111.223 ± 0.003°
• β: 102.466 ± 0.003°
• γ: 104.738 ± 0.003°
• Cell volume: 5394.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No