Information card for entry 7129726

Structure parameters

• Formula: C124 H152 Na2 O19
• Calculated formula: C112 H128 Na2 O16
• Title of publication: Reversible structural rearrangement of π-expanded cyclooctatetraene upon two-fold reduction with alkali metals
• Authors of publication: Zhou, Zheng; Zhu, Yikun; Wei, Zheng; Bergner, John; Neiß, Christian; Doloczki, Susanne; Görling, Andreas; Kivala, Milan; Petrukhina, Marina A.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.197 ± 0.003 Å
• b: 57.995 ± 0.011 Å
• c: 15.63 ± 0.003 Å
• α: 90°
• β: 110.696 ± 0.002°
• γ: 90°
• Cell volume: 11191 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1749
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No