Information card for entry 7251353

Structure parameters

• Common name: Colourless 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: 3.87346 ± 0.00011 Å
• b: 13.8361 ± 0.0006 Å
• c: 13.9032 ± 0.0006 Å
• α: 61.541 ± 0.004°
• β: 87.776 ± 0.003°
• γ: 87.828 ± 0.003°
• Cell volume: 654.43 ± 0.05 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 119.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No