Information card for entry 4323095

Structure parameters

• Chemical name: Hexadeca-N,N-diethylcarbamate-dodeca*mu*2-oxo-octatantalum(V)
• Formula: C80 H160 N16 O44 Ta8
• Calculated formula: C80 H160 N16 O44 Ta8
• SMILES: N(C1=[O][Ta]234(O[Ta]567(O[Ta]8([O]=C(N(CC)CC)O6)(O[Ta](O2)(O[Ta]269(O[Ta]%10%11(O[Ta](O5)(O[Ta](O2)(O3)(OC(N(CC)CC)=[O]6)([O]=C(N(CC)CC)O9)OC(=O)N(CC)CC)([O]=C(N(CC)CC)O%10)(OC(N(CC)CC)=[O]%11)OC(=O)N(CC)CC)(O8)OC(=O)N(CC)CC)OC(=O)N(CC)CC)([O]=C(N(CC)CC)O4)(O1)OC(=O)N(CC)CC)(OC(=[O]7)N(CC)CC)OC(=O)N(CC)CC)OC(=O)N(CC)CC)OC(=O)N(CC)CC)(CC)CC
• Title of publication: Synthesis and Crystal Structure of a Self-Assembled, Octanuclear Oxo-Tantalum(V) Derivative Containing the First Example of a Transition Metal M8(μ-O)12 Cage
• Authors of publication: Paola B. Arimondo; Fausto Calderazzo; Ralph Hiemeyer; Cäcilia Maichle-Mössmer; Fabio Marchetti; Guido Pampaloni; Joachim Strähle
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5507 - 5511
• a: 15.44 ± 0.003 Å
• b: 15.7109 ± 0.001 Å
• c: 16.09 ± 0.002 Å
• α: 101.53 ± 0.04°
• β: 107.51 ± 0.05°
• γ: 118.8 ± 0.03°
• Cell volume: 2971 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: Mo-K*alpha*
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No