Information card for entry 1568991

Structure parameters

• Formula: C23 H12 N2 O S
• Calculated formula: C23 H12 N2 O S
• Title of publication: A cross-conjugation approach for high-performance diaryl-hemithioindigo photoswitches.
• Authors of publication: Zitzmann, Max; Hampel, Frank; Dube, Henry
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5734 - 5742
• a: 12.1913 ± 0.0002 Å
• b: 22.6255 ± 0.0003 Å
• c: 13.0947 ± 0.0002 Å
• α: 90°
• β: 97.309 ± 0.001°
• γ: 90°
• Cell volume: 3582.62 ± 0.09 ų
• Cell temperature: 153 ± 0.1 K
• Ambient diffraction temperature: 153 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No