Information card for entry 1573709

Structure parameters

• Formula: C14 H14 N4 O S
• Calculated formula: C14 H14 N4 O S
• SMILES: S=C(Nc1ccccc1)N/N=C\c1nc(OC)ccc1
• 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: 6.643 ± 0.006 Å
• b: 7.435 ± 0.007 Å
• c: 28.49 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1407 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No