Information card for entry 4113204

Structure parameters

• Common name: CMC165b
• Formula: C36 H42 N4 S3
• Calculated formula: C36 H42 N4 S3
• SMILES: C(#N)C(C#N)=C1SC(C(=C1)CCCCCC)=C1SC(C(=C1)CCCCCC)=C1SC(C(=C1)CCCCCC)=C(C#N)C#N
• 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: 5.6513 ± 0.0009 Å
• b: 15.832 ± 0.003 Å
• c: 19.096 ± 0.003 Å
• α: 98.562 ± 0.007°
• β: 90.409 ± 0.007°
• γ: 93.139 ± 0.007°
• Cell volume: 1686.8 ± 0.5 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: 0.0606
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.55 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No