Information card for entry 4100586

Structure parameters

• Formula: C12 H9 N3 O2 S
• Calculated formula: C12 H9 N3 O2 S
• SMILES: s1c(C)cc(C#N)c1Nc1c(N(=O)=O)cccc1
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• a: 8.2324 ± 0.0004 Å
• b: 11.8173 ± 0.0005 Å
• c: 12.3121 ± 0.0006 Å
• α: 90°
• β: 102.505 ± 0.001°
• γ: 90°
• Cell volume: 1169.36 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No