Information card for entry 4511793

Structure parameters

• Formula: C12 H6 N4 O2 S
• Calculated formula: C12 H6 N4 O2 S
• SMILES: S1(=O)(=O)N=C2c3ncccc3c3c(nccc3)C2=N1
• 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: 4.5099 ± 0.0007 Å
• b: 14.472 ± 0.002 Å
• c: 16.237 ± 0.003 Å
• α: 90°
• β: 92.832 ± 0.002°
• γ: 90°
• Cell volume: 1058.5 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No