Information card for entry 4087587

Structure parameters

• Formula: C57 H74 N2 O P Si2 Ta
• Calculated formula: C57 H74 N2 O P Si2 Ta
• SMILES: c1(ccccc1)[P]12c3c(ccc(C)c3)N(c3c(C)cc(cc3C)C)[Ta]32(Cc2ccccc2)([C](#[C]3[Si](C)(C)C)[Si](C)(C)C)N(c2c(cc(cc2C)C)C)c2c1cc(C)cc2.C(C)OCC
• 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: 12.1271 ± 0.0003 Å
• b: 20.5083 ± 0.0006 Å
• c: 21.015 ± 0.0005 Å
• α: 90°
• β: 92.184 ± 0.0012°
• γ: 90°
• Cell volume: 5222.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No