Information card for entry 7251351

Structure parameters

• Chemical name: trans-3,3'-Azothiophene-2,2'-dicarboxylic acid
• Formula: C10 H6 N2 O4 S2
• Calculated formula: C10 H6 N2 O4 S2
• Title of publication: Azothiophene-Based Molecular Switches: Influence of Substituent Position and Solvent Environment on Photophysical Behaviour
• Authors of publication: Zhang, Xin; Kotoulas, Konstantinos T.; Bandaranayake, P.M. Anuththaara; Chathumalee, Dilani; Ehsan, Nuha; Huddleston, Patrick R.; Wallis, John D.; Perry, Carole Celia
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 7.4513 ± 0.0003 Å
• b: 11.4497 ± 0.0004 Å
• c: 12.7532 ± 0.0005 Å
• α: 90°
• β: 90.562 ± 0.004°
• γ: 90°
• Cell volume: 1087.99 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No