Information card for entry 1506319

Structure parameters

• Common name: 2
• Chemical name: 1-Methyl-1-phenyl-dithieno[3,2-b:2',3'-d]phospholium triflate
• Formula: C14 H18.38 F2.63 O2.63 P0.88 S3
• Calculated formula: C16 H12 F3 O3 P S3
• SMILES: [P+]1(c2ccsc2c2sccc12)(C)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Cationic dithieno[3,2-b:2',3'-d]phospholes: a new building block for luminescent, conjugated polyelectrolytes.
• Authors of publication: Durben, Stefan; Dienes, Yvonne; Baumgartner, Thomas
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 25
• Pages of publication: 5893 - 5896
• a: 24.442 ± 0.007 Å
• b: 13.34 ± 0.003 Å
• c: 13.024 ± 0.003 Å
• α: 90°
• β: 95.52 ± 0.02°
• γ: 90°
• Cell volume: 4226.9 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.1222
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No