Information card for entry 1548252

Structure parameters

• Formula: C25 H28 O5 S2 Si2
• Calculated formula: C25 H28 O5 S2 Si2
• SMILES: S1C(SC(=C1C(=O)OC)C(=O)OC)=Cc1cc(C#C[Si](C)(C)C)c(cc1C#C[Si](C)(C)C)C=O
• Title of publication: Tracking molecular resonance forms of donor-acceptor push-pull molecules by single-molecule conductance experiments
• Authors of publication: Henriette Lissau; Riccardo Frisenda; Stine T. Olsen; Martyn Jevric; Christian R. Parker; Anders Kadziola; Thorsten Hansen; Herre S. J. van der Zant; Mogens Brondsted Nielsen; Kurt V. Mikkelsen
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 10233
• a: 15.4348 ± 0.0012 Å
• b: 7.2594 ± 0.0006 Å
• c: 24.961 ± 0.002 Å
• α: 90°
• β: 93.585 ± 0.003°
• γ: 90°
• Cell volume: 2791.3 ± 0.4 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No