Information card for entry 4313865

Structure parameters

• Chemical name: Dilithio-tris(bis(tert-butylamido)phenylborane)-zirconium
• Formula: C42 H69 B3 Li2 N6 Zr
• Calculated formula: C42 H69 B3 Li2 N6 Zr
• SMILES: [Zr]123([N]5(B([N]4(C(C)(C)C)[Li]6[N]2(B([N]36(C(C)(C)C)[Li]54)c2ccccc2)C(C)(C)C)c2ccccc2)C(C)(C)C)N(B(N1C(C)(C)C)c1ccccc1)C(C)(C)C
• Title of publication: Bis(alkylamido)phenylborane Complexes of Zirconium, Hafnium, and Vanadium
• Authors of publication: David R. Manke; Daniel G. Nocera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4431 - 4436
• a: 10.1211 ± 0.0015 Å
• b: 20.06 ± 0.003 Å
• c: 22.383 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4544.4 ± 1.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No