Information card for entry 4035926

Structure parameters

• Formula: C12 H10 O2 S2
• Calculated formula: C12 H10 O2 S2
• SMILES: c12c(ccs2)c(c2c(c1OC)ccs2)OC
• Title of publication: Planar Benzo[1,2- b:4,5- b']dithiophene Derivatives Decorated with Nitronyl and Imino Nitroxides.
• Authors of publication: Kolanji, Kubandiran; Postulka, Lars; Wolf, Bernd; Lang, Michael; Schollmeyer, Dieter; Baumgarten, Martin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 140 - 149
• a: 7.9063 ± 0.0009 Å
• b: 8.9584 ± 0.0007 Å
• c: 7.9434 ± 0.001 Å
• α: 90°
• β: 99.907 ± 0.009°
• γ: 90°
• Cell volume: 554.22 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No