Information card for entry 1514370

Structure parameters

• Formula: C39 H31 N3 S2
• Calculated formula: C39 H31 N3 S2
• SMILES: s1c(C=C(C#N)C#N)cc(c1C)C1=C(CCC1)c1c(sc(c1)/C=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)C
• Title of publication: Near-infrared photochromic behavior in a donor-acceptor type diarylethene modulated by the cyanide anion.
• Authors of publication: Jin, Jiayu; Zhang, Junji; Zou, Lei; Tian, He
• Journal of publication: The Analyst
• Year of publication: 2013
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 1641 - 1644
• a: 19.681 ± 0.002 Å
• b: 8.3397 ± 0.0009 Å
• c: 21.489 ± 0.002 Å
• α: 90°
• β: 110.841 ± 0.002°
• γ: 90°
• Cell volume: 3296.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0872
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No