Information card for entry 4115097

Structure parameters

• Common name: 1
• Formula: C48 H60 N2 Na O6 Ta
• Calculated formula: C48 H60 N2 Na O6 Ta
• SMILES: [cH]12[cH]3[cH]4[cH](c5ccccc15)[Ta]156789234([cH]2[cH]1[cH]5[cH]6c1ccccc21)[cH]1[cH]7[cH]8[cH]9c2ccccc12.[Na]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9
• Title of publication: Tris(η4-naphthalene)- and Tris(1-4-η4-anthracene)tantalate(1-): First Homoleptic Arene Complexes of Anionic Tantalum1
• Authors of publication: William W. Brennessel; John E. Ellis; Marie K. Pomije; Victor J. Sussman; Eugenijus Urnezius; Victor G. Young
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10258 - 10259
• a: 13.397 ± 0.001 Å
• b: 13.501 ± 0.001 Å
• c: 14.046 ± 0.001 Å
• α: 70.564 ± 0.001°
• β: 63.203 ± 0.001°
• γ: 82.918 ± 0.001°
• Cell volume: 2137.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0517
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No