Information card for entry 4083073

Structure parameters

• Formula: C41 H53 B Cl N8 Ta
• Calculated formula: C41 H53 B Cl N8 Ta
• SMILES: [Ta]123(Cl)([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)([N](=C3Cc1ccccc1)c1c(C)cccc1C)=NC(C)(C)C.c1ccccc1
• Title of publication: Synthesis and DFT, Multinuclear Magnetic Resonance, and X-ray Structural Studies of Iminoacyl Imido Hydridotris(3,5-dimethylpyrazolyl)borate Niobium and Tantalum(V) Complexes
• Authors of publication: Galájov, Miguel; Garc\?ía, Carlos; Gómez, Manuel; Gómez-Sal, Pilar; Temprado, Manuel
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 2277
• a: 10.563 ± 0.0014 Å
• b: 12.545 ± 0.0016 Å
• c: 16.183 ± 0.0016 Å
• α: 108.938 ± 0.008°
• β: 91.867 ± 0.012°
• γ: 90.552 ± 0.011°
• Cell volume: 2026.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No