Information card for entry 4115029

Structure parameters

• Formula: C6 H3 Cl N3 S4
• Calculated formula: C6 H3 Cl N3 S4
• SMILES: C12=NSSC1=C([C]1SSN=C1N2C)Cl
• 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: 4.5386 ± 0.0004 Å
• b: 14.2658 ± 0.001 Å
• c: 14.3779 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 930.92 ± 0.13 ų
• Cell temperature: 25 ± 5 K
• Ambient diffraction temperature: 25 ± 5 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No