Information card for entry 4022223

Structure parameters

• Common name: 01125
• Formula: C20 H22 N2 O4 S3
• Calculated formula: C20 H22 N2 O4 S3
• SMILES: s1c(N(=O)=O)ccc1c1sc(c(c1CCCC)CCCC)c1sc(N(=O)=O)cc1
• Title of publication: Dinitro and Quinodimethane Derivatives of Terthiophene That Can Be Both Oxidized and Reduced. Crystal Structures, Spectra, and a Method for Analyzing Quinoid Contributions to Structure
• Authors of publication: Ted M. Pappenfus; Jonathan D. Raff; Eric J. Hukkanen; Jason R. Burney; Juan Casado; Steven M. Drew; Larry L. Miller; Kent R. Mann
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 6015 - 6024
• a: 8.9514 ± 0.0015 Å
• b: 11.434 ± 0.002 Å
• c: 11.871 ± 0.003 Å
• α: 118.688 ± 0.015°
• β: 97.82 ± 0.018°
• γ: 91.649 ± 0.017°
• Cell volume: 1049.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No