Information card for entry 7110246

Structure parameters

• Common name: oxobenzene bisdithiazolyl
• Formula: C6 H N2 O S4
• Calculated formula: C6 H N2 O S4
• SMILES: C1(=O)C2=C(C=C3SSN=C13)SS[N]2
• Title of publication: Supramolecular architecture, crystal structure and transport properties of the prototypal oxobenzene-bridged bisdithiazolyl radical conductor
• Authors of publication: Joanne W. L. Wong; Aaron Mailman; Stephen M. Winter; Craig M. Robertson; Rebecca J. Holmberg; Muralee Murugesu; Paul A. Dubed; Richard T. Oakley
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 785
• a: 27.876 ± 0.003 Å
• b: 31.252 ± 0.004 Å
• c: 4.0004 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3485.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No