Information card for entry 1568819

Structure parameters

• Formula: C28 H22 S2
• Calculated formula: C28 H22 S2
• Title of publication: Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits.
• Authors of publication: Gorenskaia, Elena; Potter, Jarred; Korb, Marcus; Lambert, Colin; Low, Paul J.
• Journal of publication: Nanoscale
• Year of publication: 2023
• Journal volume: 15
• Journal issue: 25
• Pages of publication: 10573 - 10583
• a: 7.3018 ± 0.0003 Å
• b: 8.2369 ± 0.0003 Å
• c: 19.0284 ± 0.0007 Å
• α: 90°
• β: 100.137 ± 0.004°
• γ: 90°
• Cell volume: 1126.58 ± 0.08 ų
• Cell temperature: 111 ± 16 K
• Ambient diffraction temperature: 111 ± 16 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: 0.072
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1974
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No