Information card for entry 1568990

Structure parameters

• Formula: C17 H15 N O2 S
• Calculated formula: C17 H15 N O2 S
• SMILES: s1c(C(=O)c2ccc(N(C)C)cc2)c(O)c2c1cccc2
• 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: 15.6601 ± 0.0002 Å
• b: 7.171 ± 0.0001 Å
• c: 12.7203 ± 0.0001 Å
• α: 90°
• β: 96.163 ± 0.001°
• γ: 90°
• Cell volume: 1420.22 ± 0.03 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No