Information card for entry 4117379

Structure parameters

• Common name: ClBBO
• Formula: C6 Cl N2 O S4
• Calculated formula: C6 Cl N2 O S4
• SMILES: ClC1=C2SSN=C2C(=O)C2=NSS[C]12
• Title of publication: Semiquinone-Bridged Bisdithiazolyl Radicals as Neutral Radical Conductors
• Authors of publication: Yu, Xin; Mailman, Aaron; Lekin, Kristina; Assoud, Abdeljalil; Robertson, Craig M.; Noll, Bruce C.; Campana, Charles F.; Howard, Judith A. K.; Dube, Paul A.; Oakley, Richard T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Journal issue: 4
• Pages of publication: 2264 - 2275
• a: 48.779 ± 0.003 Å
• b: 3.8228 ± 0.0002 Å
• c: 14.2036 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2648.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No