Information card for entry 4106995

Structure parameters

• Formula: C22 H17 Br Cl3 P S2
• Calculated formula: C22 H17 Br Cl3 P S2
• SMILES: c1cc2c(c3c(ccs3)[P+]2(c2ccccc2)Cc2ccccc2)s1.C(Cl)(Cl)Cl.[Br-]
• Title of publication: External-Stimuli Responsive Photophysics and Liquid Crystal Properties of Self-Assembled "Phosphole-Lipids"
• Authors of publication: Yi Ren; Wang Hay Kan; Matthew A. Henderson; Paolo G. Bomben; Curtis P. Berlinguette; Venkataraman Thangadurai; Thomas Baumgartner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17014 - 17026
• a: 10.435 ± 0.0003 Å
• b: 18.348 ± 0.0005 Å
• c: 12.507 ± 0.0004 Å
• α: 90°
• β: 102.31 ± 0.002°
• γ: 90°
• Cell volume: 2339.55 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No