Information card for entry 2105587

Structure parameters

• Formula: C5 H3 N O S
• Calculated formula: C5 H3 N O S
• SMILES: Oc1cc(sc1)C#N
• Title of publication: Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents
• Authors of publication: Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 963 - 974
• a: 7.516 ± 0.002 Å
• b: 8.332 ± 0.002 Å
• c: 9.059 ± 0.002 Å
• α: 90°
• β: 100.19 ± 0.03°
• γ: 90°
• Cell volume: 558.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for all reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.0651
• Goodness-of-fit parameter for all reflections: 1.08
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No