Information card for entry 1556238

Structure parameters

• Formula: C16.17 H5.67 F5 N3 O1.17 P S2
• Calculated formula: C16.17 H5.68 F5 N3 O1.17 P S2
• SMILES: c1cc2c(c3c(ccs3)P2(=O)c2cn(c3c(F)c(c(c(c3F)F)F)F)nn2)s1.CO
• Title of publication: Synthesis of P-triazole dithienophospholes and a cyclodextrin-based sensor via click chemistry.
• Authors of publication: He, Xiaoming; Zhang, Ping; Lin, Jian-Bin; Huynh, Huy V.; Navarro Muñoz, Sandra E; Ling, Chang-Chun; Baumgartner, Thomas
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5322 - 5325
• a: 35.0181 ± 0.0011 Å
• b: 35.0181 ± 0.0011 Å
• c: 8.029 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8526.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No