Information card for entry 4126592

Structure parameters

• Formula: C26 H21 O P S4
• Calculated formula: C26 H21 O P S4
• SMILES: O=[P]1(c2c3sccc3sc2C(=C1c1c(sc(c1)C)C)c1c(sc(c1)C)C)c1ccccc1
• Title of publication: Photochromic Heterocycle-Fused Thieno[3,2-b]phosphole Oxides as Visible Light Switches without Sacrificing Photoswitching Efficiency
• Authors of publication: Wu, Nathan Man-Wai; Ng, Maggie; Lam, Wai Han; Wong, Hok-Lai; Yam, Vivian Wing-Wah
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.4859 ± 0.0003 Å
• b: 21.6432 ± 0.0006 Å
• c: 10.9315 ± 0.0003 Å
• α: 90°
• β: 92.895 ± 0.002°
• γ: 90°
• Cell volume: 2477.72 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0547
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No