Information card for entry 1576603

Structure parameters

• Formula: C15 H9 N3 O S
• Calculated formula: C15 H9 N3 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: 19.736 ± 0.0004 Å
• b: 4.8714 ± 0.0001 Å
• c: 26.2576 ± 0.0004 Å
• α: 90°
• β: 101.07 ± 0.002°
• γ: 90°
• Cell volume: 2477.49 ± 0.08 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: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No