Information card for entry 1568989

Structure parameters

• Formula: C23 H17 N3 O S
• Calculated formula: C23 H17 N3 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: 7.1543 ± 0.0002 Å
• b: 11.4783 ± 0.0004 Å
• c: 23.2717 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1911.05 ± 0.11 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 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: 0.0535
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No