Information card for entry 7127514

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: 10.284 ± 0.016 Å
• b: 7.894 ± 0.017 Å
• c: 24.43 ± 0.04 Å
• α: 90°
• β: 99.52 ± 0.02°
• γ: 90°
• Cell volume: 1956 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1364
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No