Information card for entry 1576602

Structure parameters

• Formula: C17 H12 N2 O S
• Calculated formula: C17 H12 N2 O S
• Title of publication: Heteroaryl iminothioindoxyl (HA-ITI) photoswitches <i>via</i> regioselective aza-Wittig synthesis: unifying red-shifted absorption, large <i>E</i>/<i>Z</i> band separation, and tunable thermal recovery.
• Authors of publication: Chen-Wu, Jialei; Benitez-Martin, Carlos; González-Delgado, José A; de Jong, Flip; Fron, Eduard; Steurs, Gert; Martínez-Martínez, Antonio J; Nájera, Francisco; Grøtli, Morten; Hofkens, Johan; Andréasson, Joakim; Pischel, Uwe
• Journal of publication: Chemical science
• Year of publication: 2026
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 3658 - 3668
• a: 13.6403 ± 0.0001 Å
• b: 7.84 ± 0.0001 Å
• c: 25.3454 ± 0.0002 Å
• α: 90°
• β: 94.102 ± 0.001°
• γ: 90°
• Cell volume: 2703.49 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No