Information card for entry 1558813

Structure parameters

• Common name: C-PADTE
• Formula: C27 H22 N2 O2 S2
• Calculated formula: C27 H22 N2 O2 S2
• Title of publication: Coordinative-to-Covalent Transformation, Isomerization Dynamics, and Logic Gate Application of Dithienylethene Based Photochromic Cages
• Authors of publication: Zhang, Jianhua; Wang, Hai-Ping; Zhang, Lu-Yin; Wei, Shi-Chao; Wei, Zhang-Wen; Pan, Mei; Su, Cheng-Yong
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 22.315 ± 0.0013 Å
• b: 12.4269 ± 0.0005 Å
• c: 8.2043 ± 0.0005 Å
• α: 90°
• β: 92.884 ± 0.005°
• γ: 90°
• Cell volume: 2272.2 ± 0.2 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: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No