Information card for entry 1568817

Structure parameters

• Formula: C14 H14 O S
• Calculated formula: C14 H14 O S
• 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: 7.397 ± 0.0001 Å
• b: 9.822 ± 0.0001 Å
• c: 18.7581 ± 0.0003 Å
• α: 94.62 ± 0.001°
• β: 98.47 ± 0.001°
• γ: 110.871 ± 0.001°
• Cell volume: 1246.41 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No