Information card for entry 7043314

Structure parameters

• Formula: C37 H28 F2 N2 O2 P
• Calculated formula: C37 H28 F2 N2 O2 P
• Title of publication: The isomeric structure of pentacoordinate chiral spirophosphoranes in solution by the combined use of NMR experiments and GIAO DFT calculations of NMR parameters
• Authors of publication: Polyancev, Fedor M.; Metlushka, Kirill E.; Sadkova, Dilyara N.; Khisametdinova, Zilya R.; Kataeva, Olga N.; Alfonsov, Vladimir A.; Latypov, Shamil K.; Sinyashin, Oleg G.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 38.86 ± 0.02 Å
• b: 8.799 ± 0.005 Å
• c: 17.269 ± 0.009 Å
• α: 90°
• β: 95.512 ± 0.007°
• γ: 90°
• Cell volume: 5877 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1981
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.738
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No