Information card for entry 4115099

Structure parameters

• Common name: 3
• Formula: C42 H60 N2 Na O6 Ta
• Calculated formula: C42 H60 N2 Na O6 Ta
• SMILES: [Ta]123456789([CH]%10=[CH]1[CH]2=[CH]3C=CC=C%10)([CH]1=[CH]4[CH]5=[CH]6C=CC=C1)[CH]1=[CH]7[CH]8=[CH]9C=CC=C1.[Na]123456[O]7CCN8CC[O]2CC[O]3CC[N]6(CC[O]1CC7)CC[O]5CC[O]4CC8
• 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: 12.383 ± 0.002 Å
• b: 16.693 ± 0.002 Å
• c: 19.026 ± 0.002 Å
• α: 90°
• β: 94.706 ± 0.002°
• γ: 90°
• Cell volume: 3919.6 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No