Information card for entry 4065960

Structure parameters

• Common name: (N3N)ZrN=C(PHCy)Ph, 4
• Formula: C28 H56 N5 P Si3 Zr
• Calculated formula: C28 H56 N5 P Si3 Zr
• SMILES: [Zr]123(N([Si](C)(C)C)CC[N]3(CCN1[Si](C)(C)C)CCN2[Si](C)(C)C)N=C(PC1CCCCC1)c1ccccc1
• Title of publication: Insertion Reactions and Catalytic Hydrophosphination by Triamidoamine-Supported Zirconium Complexes
• Authors of publication: Roering, Andrew J.; Leshinski, Sarah E.; Chan, Stephanie M.; Shalumova, Tamila; MacMillan, Samantha N.; Tanski, Joseph M.; Waterman, Rory
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2557
• a: 12.3884 ± 0.0007 Å
• b: 15.0561 ± 0.0009 Å
• c: 19.1663 ± 0.0011 Å
• α: 90°
• β: 94.313 ± 0.001°
• γ: 90°
• Cell volume: 3564.8 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No