Information card for entry 4114384

Structure parameters

• Common name: HBPEt
• Chemical name: 4-Ethyl-4H-bis[1,2,3]dithiazolo[4,5-b:5',4'-e]pyridin-yl
• Formula: C7 H6 N3 S4
• Calculated formula: C7 H6 N3 S4
• SMILES: C12=NSSC1=C[C]1SSN=C1N2CC
• Title of publication: Prototypal Dithiazolodithiazolyl Radicals: Synthesis, Structures, and Transport Properties
• Authors of publication: Leanne Beer; James F. Britten; Jaclyn L. Brusso; A. Wallace Cordes; Robert C. Haddon; Mikhail E. Itkis; Douglas S. MacGregor; Richard T. Oakley; Robert W. Reed; Craig M. Robertson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14394 - 14403
• a: 4.9128 ± 0.0018 Å
• b: 14.764 ± 0.005 Å
• c: 13.671 ± 0.005 Å
• α: 90°
• β: 98.129 ± 0.006°
• γ: 90°
• Cell volume: 981.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No