Information card for entry 7127000

Structure parameters

• Formula: C14 H18 N4 S2
• Calculated formula: C14 H18 N4 S2
• SMILES: S(c1c(/N=N/c2c(n(nc2C)C)C)c(SC)ccc1)C
• Title of publication: Robust bi-directional photoswitching of thiomethyl substituted arylazopyrazoles under visible light.
• Authors of publication: Bhunia, Supriya; Dolai, Anirban; Samanta, Subhas
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 70
• Pages of publication: 10247 - 10250
• a: 6.8868 ± 0.0008 Å
• b: 14.8106 ± 0.0017 Å
• c: 15.0914 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1539.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No