Information card for entry 4035129

Structure parameters

• Formula: C13 H9 N3 O S
• Calculated formula: C13 H9 N3 O S
• SMILES: S1N=C2C=CC(=O)/C(=C\Nc3ccccc3)C2=N1
• Title of publication: Open-Resonance-Assisted Hydrogen Bonds and Competing Quasiaromaticity.
• Authors of publication: Nguyen, Yen H.; Lampkin, Bryan J.; Venkatesh, Amrit; Ellern, Arkady; Rossini, Aaron J.; VanVeller, Brett
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9850 - 9857
• a: 4.873 Å
• b: 13.275 Å
• c: 17.609 Å
• α: 100°
• β: 90.58°
• γ: 91.12°
• Cell volume: 1121.48 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No