Information card for entry 4087588

Structure parameters

• Formula: C46 H59 N2 P Si2 Ta
• Calculated formula: C46 H59 N2 P Si2 Ta
• SMILES: [Ta]123([P](c4ccccc4)(c4cc(ccc4N2c2c(cc(cc2C)C)C)C)c2c(N1c1c(cc(cc1C)C)C)ccc(c2)C)[CH]([Si](C)(C)C)=[CH]3[Si](C)(C)C
• Title of publication: Hydrogenolysis of Tantalum Hydrocarbyl Complexes: Intermediates on the Road to a Dinuclear Tantalum Tetrahydride Derivative
• Authors of publication: Parker, Kyle D. J.; Nied, Dominik; Fryzuk, Michael D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3546
• a: 11.2627 ± 0.0005 Å
• b: 12.398 ± 0.0005 Å
• c: 18.6084 ± 0.0008 Å
• α: 83.546 ± 0.0009°
• β: 89.9168 ± 0.0009°
• γ: 78.3662 ± 0.0009°
• Cell volume: 2528.27 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No