Information card for entry 1573711

Structure parameters

• Formula: C12 H11 N3 O S
• Calculated formula: C12 H11 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: 5.823 ± 0.002 Å
• b: 9.744 ± 0.004 Å
• c: 11.011 ± 0.004 Å
• α: 70.013 ± 0.009°
• β: 83.399 ± 0.009°
• γ: 88.167 ± 0.008°
• Cell volume: 583.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0359
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No