Information card for entry 1558811

Structure parameters

• Common name: A2L3-R
• Formula: C93 H102 N14 S6
• Calculated formula: C93 H102 N14 S6
• SMILES: s1c2c3cnc(CNCCN4CCNCc5ncc(cc5)c5sc(c(c5)C5=C(CCC5)c5c(sc(c6ccc(nc6)CNCCN(CCNCc6ncc(c7sc(c(C8=C(c(c2)c1C)CCC8)c7)C)cc6)CCNCc1ccc(c2sc(c(C6=C(c7cc(sc7C)c7cnc(CNCC4)cc7)CCC6)c2)C)cn1)c5)C)C)cc3
• 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: 21.057 ± 0.0009 Å
• b: 15.0503 ± 0.0003 Å
• c: 34.322 ± 0.003 Å
• α: 90°
• β: 90.522 ± 0.006°
• γ: 90°
• Cell volume: 10876.7 ± 1.1 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.2304
• Residual factor for significantly intense reflections: 0.2016
• Weighted residual factors for significantly intense reflections: 0.4995
• Weighted residual factors for all reflections included in the refinement: 0.5148
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No