Information card for entry 1573707

Structure parameters

• Formula: C14 H13 N3 S
• Calculated formula: C14 H13 N3 S
• SMILES: S=C(Nc1ccccc1)N/N=C/c1ccccc1
• 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: 5.9879 ± 0.0013 Å
• b: 10.235 ± 0.003 Å
• c: 11.312 ± 0.003 Å
• α: 66.744 ± 0.009°
• β: 82.452 ± 0.008°
• γ: 86.562 ± 0.013°
• Cell volume: 631.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No