Information card for entry 1573688

Structure parameters

• Formula: C136 H170 O14.5 Rb2
• Calculated formula: C126 H150 O12 Rb2
• Title of publication: Stepwise reduction of an asymmetric π-expanded pyracylene towards the crystalline radical trianion.
• Authors of publication: Zhu, Yikun; Borstelmann, Jan; Neiss, Christian; Wei, Zheng; Görling, Andreas; Kivala, Milan; Petrukhina, Marina A.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 3211 - 3217
• a: 27.4995 ± 0.0001 Å
• b: 27.4995 ± 0.0001 Å
• c: 70.8136 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 53550.8 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No