Information card for entry 4112396

Structure parameters

• Formula: C26 H42 S2
• Calculated formula: C26 H42 S2
• SMILES: s1c(c2cc(cs2)CCCCCCCCC)cc(c1)CCCCCCCCC
• Title of publication: Solid-State Packing of Conjugated Oligomers: From π-Stacks to the Herringbone Structure
• Authors of publication: M. David Curtis; Jie Cao; Jeff W. Kampf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4318 - 4328
• a: 16.161 ± 0.0001 Å
• b: 4.9769 ± 0.0001 Å
• c: 15.2177 ± 0.0002 Å
• α: 90°
• β: 100.91 ± 0.001°
• γ: 90°
• Cell volume: 1201.86 ± 0.03 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 3
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No