Information card for entry 1575831

Structure parameters

• Formula: C10 H12 N4 O2
• Calculated formula: C10 H12 N4 O2
• Title of publication: Azobisheteroarene photoswitches based on isoxazoles and pyrazoles: tunable photostationary states, thermal relaxation and sensitization under confinement.
• Authors of publication: Seyfried, Maximilian D.; Gemen, Julius; Wyszynski, Leonard; Giard, Carl L.; Daniliuc, Constantin G.; Schönhoff, Monika; Doltsinis, Nikos L.; Glorius, Frank; Ravoo, Bart Jan
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 41
• Pages of publication: 19448 - 19455
• a: 4.1319 ± 0.0002 Å
• b: 15.3888 ± 0.0007 Å
• c: 8.5819 ± 0.0004 Å
• α: 90°
• β: 101.967 ± 0.002°
• γ: 90°
• Cell volume: 533.82 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No