Information card for entry 4113684

Structure parameters

• Formula: C28 H30 N4 O4 S4
• Calculated formula: C28 H30 N4 O4 S4
• Title of publication: Intermolecular Interactions in π-Stacked Conjugated Molecules. Synthesis, Structure, and Spectral Characterization of Alkyl Bithiazole Oligomers
• Authors of publication: Amy B. Koren; M. David Curtis; Anthony H. Francis; Jeff W. Kampf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5040 - 5050
• a: 4.7177 ± 0.0001 Å
• b: 16.9643 ± 0.0001 Å
• c: 19.4494 ± 0.0001 Å
• α: 71.1 ± 0.001°
• β: 88.345 ± 0.001°
• γ: 89.735 ± 0.001°
• Cell volume: 1472.03 ± 0.03 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No