Information card for entry 2300764

Structure parameters

• Formula: C20 H14 O3 S
• Calculated formula: C20 H14 O3 S
• SMILES: S(=C1C(=C2C(=O)c3ccccc3C2=O)c2c(cccc2)C1=O)(C)C
• Title of publication: Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival
• Authors of publication: Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2025
• Journal volume: 58
• Journal issue: 3
• Pages of publication: 678 - 687
• a: 14.47953 ± 0.00006 Å
• b: 9.15279 ± 0.00005 Å
• c: 23.32492 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3091.21 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0112
• Residual factor for significantly intense reflections: 0.011
• Weighted residual factors for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections included in the refinement: 0.0299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1429
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6198 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No