Information card for entry 1519234

Structure parameters

• Formula: C12 H4 N2 S2
• Calculated formula: C12 H4 N2 S2
• SMILES: s1ccc2c1c1sccc1C2=C(C#N)C#N
• Title of publication: C12H4N2S2
• Authors of publication: Murphy, Patrick J.; Gelbrich, Thomas; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1999
• Pages of publication: 806
• a: 3.8247 ± 0.0002 Å
• b: 7.8279 ± 0.0004 Å
• c: 17.0839 ± 0.001 Å
• α: 99.951 ± 0.003°
• β: 95.698 ± 0.003°
• γ: 94.805 ± 0.004°
• Cell volume: 498.63 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No