Information card for entry 4113206

Structure parameters

• Formula: C36 H42 N4 S3
• Calculated formula: C36 H42 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: 6.555 ± 0.002 Å
• b: 14.858 ± 0.007 Å
• c: 18.269 ± 0.008 Å
• α: 93.214 ± 0.016°
• β: 96.441 ± 0.017°
• γ: 94.512 ± 0.017°
• Cell volume: 1758.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1082
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.55936 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No