Information card for entry 7127513

Structure parameters

• Formula: C32 H22 S2
• Calculated formula: C32 H22 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: 5.323 ± 0.004 Å
• b: 7.924 ± 0.006 Å
• c: 28.58 ± 0.02 Å
• α: 89.815 ± 0.013°
• β: 89.07 ± 0.03°
• γ: 89.71 ± 0.02°
• Cell volume: 1205.3 ± 1.5 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: 0.0993
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No