Information card for entry 1556239

Structure parameters

• Formula: C16 H10 N3 O P S2
• Calculated formula: C16 H10 N3 O P S2
• 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: 11.428 ± 0.0004 Å
• b: 11.743 ± 0.0004 Å
• c: 12.215 ± 0.0004 Å
• α: 103.705 ± 0.002°
• β: 104.42 ± 0.002°
• γ: 93.621 ± 0.0019°
• Cell volume: 1529.34 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1433
• 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