Information card for entry 4113205

Structure parameters

• Formula: C43 H50 N4 S3
• Calculated formula: C43 H50 N4 S3
• SMILES: S1C(=C(C#N)C#N)C=C(C1=C1SC(C(=C1)CCCCCC)=C1SC(C(=C1)CCCCCC)=C(C#N)C#N)CCCCCC.Cc1ccccc1
• Title of publication: Preparation and Characterization of π-Stacking Quinodimethane Oligothiophenes. Predicting Semiconductor Behavior and Bandwidths from Crystal Structures and Molecular Orbital Calculations
• Authors of publication: Daron E. Janzen; Michael W. Burand; Paul C. Ewbank; Ted M. Pappenfus; Hiroyuki Higuchi; Demetrio A. da Silva Filho; Victor G. Young; Jean-Luc Brédas; Kent R. Mann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15295 - 15308
• a: 8.467 ± 0.0014 Å
• b: 12.873 ± 0.002 Å
• c: 19.364 ± 0.005 Å
• α: 104.072 ± 0.015°
• β: 102.56 ± 0.014°
• γ: 96.391 ± 0.014°
• Cell volume: 1968 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.088
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No