Information card for entry 7251352

Structure parameters

• Common name: orange polymorph
• Chemical name: 2,2'-Bis(methoxycarbonyl)-3,3'-azothiophene
• Formula: C12 H10 N2 O4 S2
• Calculated formula: C12 H10 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: 9.0514 ± 0.0002 Å
• b: 7.63966 ± 0.00018 Å
• c: 9.7827 ± 0.0002 Å
• α: 90°
• β: 104.546 ± 0.002°
• γ: 90°
• Cell volume: 654.79 ± 0.03 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0349
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No