Information card for entry 4087586

Structure parameters

• Formula: C76 H78 N4 O0 P2 Ta2
• Calculated formula: C76 H78 N4 P2 Ta2
• SMILES: c1(c(cc(cc1C)C)C)N1c2ccc(cc2[P]2(c3ccccc3)c3c(N(c4c(cc(cc4C)C)C)[Ta]12[Ta]12N(c4c(cc(cc4C)C)C)c4ccc(cc4[P]2(c2c(N1c1c(cc(cc1C)C)C)ccc(c2)C)c1ccccc1)C)ccc(c3)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: 16.309 ± 0.005 Å
• b: 32.774 ± 0.005 Å
• c: 14.072 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.32 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7522 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.745
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No