Information card for entry 1573706

Structure parameters

• Formula: C15 H15 N3 O S
• Calculated formula: C15 H15 N3 O S
• Title of publication: Thiosemicarbazones as versatile photoswitches with light-controllable supramolecular activity.
• Authors of publication: Sentürk, Bengi; Butschke, Burkhard; Eisenreich, Fabian
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 3130 - 3140
• a: 9.889 ± 0.008 Å
• b: 23.89 ± 0.02 Å
• c: 12.335 ± 0.01 Å
• α: 90°
• β: 98.52 ± 0.02°
• γ: 90°
• Cell volume: 2882 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No