Information card for entry 7706521

Structure parameters

• Formula: C28.5 H12.5 Cl1.5 F5 O2 P S2
• Calculated formula: C28.5 H12.5 Cl1.5 F5 O2 P S2
• SMILES: P12(Oc3c4ccccc4c4c(c3O1)cccc4)(c1c(scc1)c1sccc21)c1c(F)c(F)c(F)c(F)c1F.ClC(Cl)Cl
• Title of publication: Structure-reactivity studies on hypervalent square-pyramidal dithieno[3,2-b:2',3'-d]phospholes.
• Authors of publication: Asok, Nayanthara; Gaffen, Joshua R.; Pradhan, Ekadashi; Zeng, Tao; Baumgartner, Thomas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 2243 - 2252
• a: 11.358 ± 0.002 Å
• b: 14.516 ± 0.002 Å
• c: 16.549 ± 0.003 Å
• α: 108.018 ± 0.005°
• β: 106.995 ± 0.006°
• γ: 93.965 ± 0.006°
• Cell volume: 2442.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No