Information card for entry 4117184

Structure parameters

• Formula: C36 H36 Cl2 N O5 P
• Calculated formula: C36 H36 Cl2 N O5 P
• SMILES: P123(Oc4cccc5ccc[n]3c45)(Oc3ccccc3c3c(O1)cccc3)Oc1cc(cc(c1O2)C(C)(C)C)C(C)(C)C.C(Cl)Cl
• Title of publication: Bi- and Tricyclic Penta- and Hexacoordinated Phosphoranes with Varying Ring Sizes: Synthesis, Structures, and Reactivity
• Authors of publication: Musa A. Said; Melanie Pülm; Regine Herbst-Irmer; Kumara K. C. Swamy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 9841 - 9849
• a: 17.463 ± 0.005 Å
• b: 12.558 ± 0.002 Å
• c: 30.426 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6672 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.0978
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No