Information card for entry 7234188

Structure parameters

• Formula: C42 H48 Cl4 N2 Si2
• Calculated formula: C42 H48 Cl4 N2 Si2
• SMILES: c1(c(c(c(c2c1cc1c(c(c3c(c1C#C[Si](C(C)C)(C(C)C)C(C)C)cc1c(nccn1)c3)C#C[Si](C(C)C)(C(C)C)C(C)C)c2)Cl)Cl)Cl)Cl
• 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: 7.925 ± 0.003 Å
• b: 15.284 ± 0.006 Å
• c: 17.503 ± 0.006 Å
• α: 99.8 ± 0.017°
• β: 90.499 ± 0.017°
• γ: 90.132 ± 0.015°
• Cell volume: 2089 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1969
• Residual factor for significantly intense reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.3565
• Weighted residual factors for all reflections included in the refinement: 0.3891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No