Information card for entry 1571789

Structure parameters

• Formula: C48 H24 Cl4
• Calculated formula: C48 H24 Cl4
• SMILES: Clc1c(c2c3c(c4cc5c(c(c6c5c5c7ccccc7ccc5cc6)c5c(Cl)cccc5Cl)cc24)c2c4ccccc4ccc2cc3)c(Cl)ccc1
• Title of publication: Helical polycyclic hydrocarbons with open-shell singlet ground states and ambipolar redox behaviors.
• Authors of publication: Jiang, Qing; Tang, Hui; Peng, Yuchen; Hu, Zhenni; Zeng, Wangdong
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10519 - 10528
• a: 30.8986 ± 0.0017 Å
• b: 10.7331 ± 0.0006 Å
• c: 22.0999 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7329.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.1051
• Weighted residual factors for significantly intense reflections: 0.2838
• Weighted residual factors for all reflections included in the refinement: 0.309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No