Information card for entry 4123002

Structure parameters

• Formula: C34 H38 O8 S4 Si2
• Calculated formula: C34 H38 O8 S4 Si2
• SMILES: COC(=O)C1=C(SC(S1)=C(c1c(C#C[Si](C)(C)C)cc(C(=C2SC(=C(C(=O)OC)S2)C(=O)OC)C)c(c1)C#C[Si](C)(C)C)C)C(=O)OC
• Title of publication: A Comprehensive Study of Extended Tetrathiafulvalene Cruciform Molecules for Molecular Electronics: Synthesis and Electrical Transport Measurements.
• Authors of publication: Parker, Christian R.; Leary, Edmund; Frisenda, Riccardo; Wei, Zhongming; Jennum, Karsten S.; Glibstrup, Emil; Abrahamsen, Peter Bæch; Santella, Marco; Christensen, Mikkel A.; Della Pia, Eduardo Antonio; Li, Tao; Gonzalez, Maria Teresa; Jiang, Xingbin; Morsing, Thorbjørn J; Rubio-Bollinger, Gabino; Laursen, Bo W.; Nørgaard, Kasper; van der Zant, Herre; Agrait, Nicolas; Nielsen, Mogens Brøndsted
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141117163359006
• a: 20.3534 ± 0.001 Å
• b: 8.3596 ± 0.0005 Å
• c: 22.6457 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3853.1 ± 0.4 ų
• Cell temperature: 122 ± 1 K
• Ambient diffraction temperature: 122 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0426
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No