Information card for entry 7127512

Structure parameters

• Formula: C52 H42 S2
• Calculated formula: C52 H42 S2
• Title of publication: Single-molecule conductance of dibenzopentalenes: antiaromaticity and quantum interference.
• Authors of publication: Schmidt, Maximilian; Wassy, Daniel; Hermann, Mathias; González, M Teresa; Agräit, Nicolás; Zotti, Linda A.; Esser, Birgit; Leary, Edmund
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 745 - 748
• a: 8.334 ± 0.011 Å
• b: 10.56 ± 0.013 Å
• c: 12.426 ± 0.014 Å
• α: 90.25 ± 0.02°
• β: 107.99 ± 0.02°
• γ: 107.34 ± 0.03°
• Cell volume: 987 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No