Information card for entry 7234187

Structure parameters

• Formula: C42 H48 F4 N2 Si2
• Calculated formula: C42 H48 F4 N2 Si2
• SMILES: [Si](C#Cc1c2c(c(c3cc4c(c(c(c(c4cc13)F)F)F)F)C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c(nccn1)c2)(C(C)C)(C(C)C)C(C)C
• Title of publication: Tuning the ambipolar charge transport properties of N-heteropentacenes by their frontier molecular orbital energy levels
• Authors of publication: Ke Liu; Cheng-Li Song; Ye-Cheng Zhou; Xing-Yu Zhou; Xiao-Jun Pan; Lu-Ya Cao; Cheng Zhang; Yu Liu; Xiong Gong; Hao-Li Zhang
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 4188 - 4196
• a: 7.662 ± 0.002 Å
• b: 7.788 ± 0.002 Å
• c: 17.071 ± 0.005 Å
• α: 77.759 ± 0.005°
• β: 88.811 ± 0.006°
• γ: 83.896 ± 0.006°
• Cell volume: 989.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No