Information card for entry 7106265

Structure parameters

• Formula: C12 H5 N2 O S4
• Calculated formula: C12 H5 N2 O S4
• SMILES: S1SC2=C([C]3SSN=C3C(=O)C2=N1)c1ccccc1
• Title of publication: The first semiquinone-bridged bisdithiazolyl radical conductor: a canted antiferromagnet displaying a spin-flop transition
• Authors of publication: Xin Yu; Aaron Mailman; Paul A. Dube; Abdeljalil Assoud; Richard T. Oakley
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4655
• a: 6.8011 ± 0.0007 Å
• b: 11.3785 ± 0.0012 Å
• c: 15.6252 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1209.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0818
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No