Information card for entry 1513133

Structure parameters

• Formula: C15 H14 S2
• Calculated formula: C15 H14 S2
• Title of publication: Decreasing Aromaticity in π-Conjugated Materials: Efficient Synthesis and Electronic Structure Identification of Cyclopentadiene-Containing Systems
• Authors of publication: Chen, Lei; Mahmoud, Sufian M.; Yin, Xiaodong; Lalancette, Roger A.; Pietrangelo, Agostino
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 5970
• a: 7.5615 ± 0.0001 Å
• b: 21.1348 ± 0.0004 Å
• c: 16.2978 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2604.56 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No