Information card for entry 1566821

Structure parameters

• Formula: C31 H27 Cl2 N S
• Calculated formula: C31 H27 Cl2 N S
• Title of publication: Extended phenothiazines: synthesis, photophysical and redox properties, and efficient photocatalytic oxidative coupling of amines
• Authors of publication: Zhou, Jun; Mao, Lijun; Wu, Meng-Xiang; Peng, Zhiyong; Yang, Yiming; Zhou, Manfei; Zhao, Xiao-Li; Shi, Xueliang; Yang, Hai-Bo
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 11.1803 ± 0.0001 Å
• b: 7.7394 ± 0.0001 Å
• c: 30.7513 ± 0.0003 Å
• α: 90°
• β: 99.961 ± 0.001°
• γ: 90°
• Cell volume: 2620.76 ± 0.05 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No