Information card for entry 2300763

Structure parameters

• Formula: C20 H14 O3 S
• Calculated formula: C20 H14 O3 S
• SMILES: S(=C1C(=C2C(=O)c3c(cccc3)C2=O)c2c(C1=O)cccc2)(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: 14.47962 ± 0.00007 Å
• b: 9.15557 ± 0.00004 Å
• c: 23.33502 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3093.5 ± 0.02 ų
• Cell temperature: 100.1 ± 0.3 K
• Ambient diffraction temperature: 100.1 ± 0.3 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: 0.0089
• Residual factor for significantly intense reflections: 0.0086
• Weighted residual factors for significantly intense reflections: 0.0193
• Weighted residual factors for all reflections included in the refinement: 0.0194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0969
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No