Information card for entry 4113203

Structure parameters

• Formula: C34 H30.8 Br0.24 N4 S4
• Calculated formula: C34 H30.796 Br0.24 N4 S4
• 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: 6.2902 ± 0.001 Å
• b: 8.6138 ± 0.0011 Å
• c: 29.089 ± 0.004 Å
• α: 90°
• β: 94.301 ± 0.006°
• γ: 90°
• Cell volume: 1571.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.55 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No