Information card for entry 4335462

Structure parameters

• Formula: C13 H6 N2 S3
• Calculated formula: C13 H6 N2 S3
• SMILES: S1c2c3cccnc3c3ncccc3c2SC1=S
• Title of publication: Complexes with Redox-Active Ligands: Synthesis, Structure, and Electrochemical and Photophysical Behavior of the Ru(II) Complex with TTF-Annulated Phenanthroline
• Authors of publication: Lawrence K. Keniley Jr.; Nathalie Dupont; Lipika Ray; Jie Ding; Kirill Kovnir; Jordan M. Hoyt; Andreas Hauser; Michael Shatruk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8040 - 8052
• a: 3.8512 ± 0.0013 Å
• b: 10.297 ± 0.003 Å
• c: 28.547 ± 0.009 Å
• α: 90°
• β: 91.511 ± 0.004°
• γ: 90°
• Cell volume: 1131.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No