Information card for entry 4333952

Structure parameters

• Formula: C74 H112 N6 Na O5 Ta
• Calculated formula: C74 H112 N6 Na O5 Ta
• SMILES: [n]12[Ta]34([n]5c(c6[n]3ccc(C(C)(C)C)c6)cc(C(C)(C)C)cc5)([n]3ccc(C(C)(C)C)cc3c1cc(C(C)(C)C)cc2)[n]1ccc(C(C)(C)C)cc1c1[n]4ccc(C(C)(C)C)c1.C1CCC[O]1[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Electronic Structures of Homoleptic [Tris(2,2'-bipyridine)M]n Complexes of the Early Transition Metals (M = Sc, Y, Ti, Zr, Hf, V, Nb, Ta; n= 1+, 0, 1-, 2-, 3-): An Experimental and Density Functional Theoretical Study
• Authors of publication: Amanda C. Bowman; Jason England; Stephen Sproules; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2242 - 2256
• a: 13.7748 ± 0.0014 Å
• b: 14.105 ± 0.002 Å
• c: 21.909 ± 0.004 Å
• α: 101.796 ± 0.01°
• β: 98.28 ± 0.012°
• γ: 115.563 ± 0.01°
• Cell volume: 3626.7 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No