Information card for entry 4511794

Structure parameters

• Formula: C12 H6 N4 S
• Calculated formula: C12 H6 N4 S
• SMILES: s1nc2c3ncccc3c3cccnc3c2n1
• Title of publication: New Thiadiazole Dioxide Bridging Ligand with a Stable Radical Form for the Construction of Magnetic Coordination Chains
• Authors of publication: Pinkowicz, Dawid; Li, Zhanyong; Pietrzyk, Piotr; Rams, Michał
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 4878
• a: 3.8047 ± 0.0008 Å
• b: 14.994 ± 0.002 Å
• c: 17.142 ± 0.002 Å
• α: 90°
• β: 89.883 ± 0.009°
• γ: 90°
• Cell volume: 977.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.2141
• Residual factor for significantly intense reflections: 0.1915
• Weighted residual factors for significantly intense reflections: 0.4376
• Weighted residual factors for all reflections included in the refinement: 0.4495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No