Information card for entry 4113207

Structure parameters

• Common name: 03138
• Formula: C30 H30 N4 S3
• Calculated formula: C30 H30 N4 S3
• 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: 7.951 ± 0.003 Å
• b: 13.212 ± 0.004 Å
• c: 13.936 ± 0.004 Å
• α: 95.876 ± 0.006°
• β: 98.489 ± 0.006°
• γ: 97.492 ± 0.006°
• Cell volume: 1424.5 ± 0.8 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: 0.1434
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No