Information card for entry 7114478

Structure parameters

• Common name: A 1,2,3-dithiazolyl - Compound 4
• Formula: C5 Cl3 N2 S3
• Calculated formula: C5 Cl3 N2 S3
• SMILES: Clc1c(snc1Cl)C1=C(Cl)[N]SS1
• Title of publication: A ??-stacked 1,2,3-dithiazolyl radical. Preparation and solid state characterization of (Cl2C3NS)(ClC2NS2)
• Authors of publication: Beer, Leanne; Wallace Cordes, A.; Haddon, Robert C.; Itkis, Mikhail E.; Oakley, Richard T.; Reed, Robert W.; Robertson, Craig M.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1872
• a: 3.8833 ± 0.0006 Å
• b: 17.557 ± 0.003 Å
• c: 13.668 ± 0.002 Å
• α: 90°
• β: 93.428 ± 0.009°
• γ: 90°
• Cell volume: 930.2 ± 0.3 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: 0.0679
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No