Information card for entry 7043315

Structure parameters

• Formula: C34 H27 N2 O2 P
• Calculated formula: C34 H27 N2 O2 P
• SMILES: P12(Oc3ccc4ccccc4c3[C@@H](N1)c1ccccc1)Oc1ccc3ccccc3c1[C@H](N2)c1ccccc1
• 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: 8.6029 ± 0.0002 Å
• b: 15.2183 ± 0.0003 Å
• c: 20.4343 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2675.29 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No