Information card for entry 7129725

Structure parameters

• Formula: C116 H136 Li2 N4 O14
• Calculated formula: C108 H120 Li2 N4 O12
• 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: 31.5584 ± 0.0014 Å
• b: 12.5876 ± 0.0006 Å
• c: 25.8302 ± 0.0011 Å
• α: 90°
• β: 109.384 ± 0.003°
• γ: 90°
• Cell volume: 9679.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.2693
• Residual factor for significantly intense reflections: 0.1525
• Weighted residual factors for significantly intense reflections: 0.3249
• Weighted residual factors for all reflections included in the refinement: 0.3945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No