Information card for entry 4110166

Structure parameters

• Formula: C25.5 H68 N11 O4 Ta3
• Calculated formula: C22 H64 N11 O4 Ta3
• SMILES: [Ta]12(O[Ta]3(O[Ta]4(O1)(O[N]4(C)C)(N(C)C)N(C)C)([N](C)(C)CN3C)(N(C)C)N(C)C)([N](C)(C)CN2C)(N(C)C)N(C)C
• Title of publication: Reaction of Ta(NMe2)5 with O2: Formation of Aminoxy and Unusual (Aminomethyl)amide Oxo Complexes and Theoretical Studies of the Mechanistic Pathways
• Authors of publication: Shu-Jian Chen; Xin-Hao Zhang; Xianghua Yu; He Qiu; Glenn P. A. Yap; Ilia A. Guzei; Zhenyang Lin; Yun-Dong Wu; Zi-Ling Xue
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14408 - 14421
• a: 9.8785 ± 0.0005 Å
• b: 11.5811 ± 0.0005 Å
• c: 19.2869 ± 0.0009 Å
• α: 77.972 ± 0.001°
• β: 82.666 ± 0.001°
• γ: 66.618 ± 0.001°
• Cell volume: 1978.35 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0238
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No