Information card for entry 1544314

Structure parameters

• Chemical name: BzPPh(O)-DTE
• Formula: C26 H23 O P S2
• Calculated formula: C26 H23 O P S2
• SMILES: s1c(C)cc(c1C)C1=C([P](=O)(c2c1cccc2)c1ccccc1)c1c(sc(c1)C)C
• Title of publication: Photochromic benzo[b]phosphole oxide with excellent thermal irreversibility and fatigue resistance in the thin film solid state via direct attachment of dithienyl units to the weakly aromatic heterocycle
• Authors of publication: Wu, Nathan Man-Wai; Wong, Hok-Lai; Yam, Vivian Wing-Wah
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1309
• a: 8.4616 ± 0.0004 Å
• b: 11.5086 ± 0.0005 Å
• c: 12.4957 ± 0.0006 Å
• α: 83.427 ± 0.001°
• β: 77.321 ± 0.001°
• γ: 83.71 ± 0.001°
• Cell volume: 1174.89 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No