Information card for entry 7233831

Structure parameters

• Formula: C52 H68 N2 O12 S2
• Calculated formula: C52 H68 N2 O12 S2
• SMILES: N1(CCOCCOCCOCCOCCOCC1)C(=O)c1cc2c(cc1)c1c(cc(C(=O)N3CCOCCOCCOCCOCCOCC3)cc1)c(c2c1c(sc(c1)C)C)c1c(sc(c1)C)C
• Title of publication: Ion-induced cycle opening of a diarylethene and its application on visual detection of Cu2+ and Hg2+ and keypad lock
• Authors of publication: Junjie He; Jingxian He; Tingting Wang; Heping Zeng
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 7531 - 7540
• a: 8.8993 ± 0.0006 Å
• b: 12.6608 ± 0.0011 Å
• c: 24.2498 ± 0.0019 Å
• α: 99.206 ± 0.002°
• β: 99.022 ± 0.002°
• γ: 96.96 ± 0.001°
• Cell volume: 2633.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1622
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No