Information card for entry 4126593

Structure parameters

• Formula: C28 H23 O P S3
• Calculated formula: C28 H23 O P S3
• SMILES: [P]1(=O)(C(=C(c2c(sc(c2)C)C)c2sc3c(c12)cccc3)c1cc(sc1C)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: 30.6657 ± 0.0013 Å
• b: 8.4192 ± 0.0003 Å
• c: 24.8343 ± 0.001 Å
• α: 90°
• β: 127.035 ± 0.001°
• γ: 90°
• Cell volume: 5118.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0641
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No