Information card for entry 4333936

Structure parameters

• Formula: C11 H13 F N3 S4
• Calculated formula: C11 H13 F N3 S4
• SMILES: S1SN=C2N(CCCCCC)C3[N]SSC=3C(F)=C12
• Title of publication: Bisdithiazolyl Radical Spin Ladders
• Authors of publication: Kristina Lekin; Joanne W. L. Wong; Stephen M. Winter; Aaron Mailman; Paul A. Dube; Richard T. Oakley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2188 - 2198
• a: 18.0351 ± 0.0017 Å
• b: 4.662 ± 0.0004 Å
• c: 17.1669 ± 0.0016 Å
• α: 90°
• β: 98.334 ± 0.002°
• γ: 90°
• Cell volume: 1428.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0809
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No