Information card for entry 4112395

Structure parameters

• Formula: C22 H22 N4 O4 S2
• Calculated formula: C22 H22 N4 O4 S2
• SMILES: c1(nc(c(s1)C(=O)O)CC)c1nc(c(C(=O)O)s1)CC.c1ccccn1.c1ccccn1
• 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: 11.12 ± 0.006 Å
• b: 5.343 ± 0.003 Å
• c: 18.816 ± 0.009 Å
• α: 90°
• β: 97.526 ± 0.008°
• γ: 90°
• Cell volume: 1108.3 ± 1 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 5
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No