Information card for entry 4115098

Structure parameters

• Common name: 2
• Formula: C60 H66 N2 Na O6 Ta
• Calculated formula: C60 H66 N2 Na O6 Ta
• SMILES: [Ta]123456789(C%10[CH]1=[CH]2C3c1cc2ccccc2cc%101)(C1[CH]4=[CH]5C6c2cc3ccccc3cc12)C1[CH]7=[CH]8C9c2cc3ccccc3cc12.[Na]1234567[N]89CC[O]1CC[O]2CC[N]7(CC[O]4CC[O]3CC8)CC[O]6CC[O]5CC9
• 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: 13.361 ± 0.006 Å
• b: 14.95 ± 0.006 Å
• c: 15.172 ± 0.007 Å
• α: 118.511 ± 0.006°
• β: 105.512 ± 0.007°
• γ: 95.155 ± 0.007°
• Cell volume: 2479.9 ± 1.9 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: 0.066
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No