Information card for entry 4115031

Structure parameters

• Formula: C7 H5 Cl N3 S4
• Calculated formula: C7 H5 Cl N3 S4
• SMILES: C12=NSSC1=C(Cl)C1SS[N]C=1N2CC
• Title of publication: Resonance-Stabilized 1,2,3-Dithiazolo-1,2,3-dithiazolyls as Neutral π-Radical Conductors
• Authors of publication: Leanne Beer; Jaclyn L. Brusso; A. Wallace Cordes; Robert C. Haddon; Mikhail E. Itkis; Kristin Kirschbaum; Douglas S. MacGregor; Richard T. Oakley; A. Alan Pinkerton; Robert W. Reed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9498 - 9509
• a: 15.886 ± 0.004 Å
• b: 15.886 ± 0.004 Å
• c: 4.1088 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1036.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No