Information card for entry 4112397

Structure parameters

• Formula: C32 H38 N4 S4
• Calculated formula: C32 H38 N4 S4
• SMILES: C(#Cc1c(CCCC)nc(s1)c1nc(cs1)CCCC)C#Cc1c(CCCC)nc(s1)c1nc(cs1)CCCC
• 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: 13.7879 ± 0.0011 Å
• b: 5.19 ± 0.0004 Å
• c: 22.585 ± 0.002 Å
• α: 90°
• β: 100.926 ± 0.002°
• γ: 90°
• Cell volume: 1586.9 ± 0.2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.0939
• Goodness-of-fit parameter for all reflections: 1.008
• Goodness-of-fit parameter for significantly intense reflections: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No