Information card for entry 4114577

Structure parameters

• Formula: C48 H84 N4 P4 Si8 Zr2
• Calculated formula: C48 H84 N4 P4 Si8 Zr2
• SMILES: C1[P]23[Zr]456789%10(N([Si]1(C)C)[Si](C[P]5(C[Si](C)(N4[Si](C)(C)C2)C)c1ccccc1)(C)C)[c]1([P]24C[Si](C)(C)N5[Si](C[P]%11(C[Si](C)(N([Si](C2)(C)C)[Zr]2%12%13%14%1545%11[c]43[cH]2[cH]%12[cH]%13[cH]%14[cH]%154)C)c2ccccc2)(C)C)[cH]6[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Phosphorus Phenyl-Group Activation by Reduced Zirconium and Niobium Complexes Stabilized by the [P2N2] Macrocycle
• Authors of publication: Michael D. Fryzuk; Christopher M. Kozak; Parisa Mehrkhodavandi; Lara Morello; Brian O. Patrick; Steven J. Rettig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 516 - 517
• a: 9.3696 ± 0.001 Å
• b: 16.114 ± 0.002 Å
• c: 19.9855 ± 0.0009 Å
• α: 90°
• β: 92.9201 ± 0.0009°
• γ: 90°
• Cell volume: 3013.5 ± 0.5 ų
• Cell temperature: 180.2 K
• Ambient diffraction temperature: 180.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections: 2.685
• Goodness-of-fit parameter for all reflections included in the refinement: 2.69
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No