Information card for entry 4117380

Structure parameters

• Common name: ClBBO.MeCN
• Formula: C8 H3 Cl N3 O S4
• Calculated formula: C8 H3 Cl N3 O S4
• SMILES: S1SC2=C([N]1)C(=O)C1=NSSC1=C2Cl.CC#N
• 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: 9.4913 ± 0.0003 Å
• b: 23.5986 ± 0.0008 Å
• c: 5.3124 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1189.88 ± 0.07 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 299.53 K
• Number of distinct elements: 6
• 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: 0.0227
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CUKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No