Information card for entry 4038115

Structure parameters

• Formula: C15 H8 O2 S2
• Calculated formula: C15 H8 O2 S2
• SMILES: c12ccccc2SC2(C(=O)C(=O)c3c2cccc3)S1
• Title of publication: Spiroconjugated Donor-σ-Acceptor Charge-Transfer Dyes: Effect of the π-Subsystems on the Optoelectronic Properties.
• Authors of publication: Wössner, Jan S; Esser, Birgit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 5048 - 5057
• a: 15.3775 ± 0.0011 Å
• b: 7.2583 ± 0.0006 Å
• c: 11.0501 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1233.35 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No