Information card for entry 7029390

Structure parameters

• Formula: C26 H38 B Cl N7 Ta
• Calculated formula: C26 H38 B Cl N7 Ta
• SMILES: [Ta]12(Cl)([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(=NC(C)(C)C)Cc1ccccc1
• Title of publication: Alkyl chlorido hydridotris(3,5-dimethylpyrazolyl)borate imido niobium and tantalum(v) complexes: synthesis, conformational states of alkyl groups in solid and solution, X-ray diffraction and multinuclear magnetic resonance spectroscopy studies.
• Authors of publication: Galájov, Miguel; García, Carlos; Gómez, Manuel; Gómez-Sal, Pilar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 15
• Pages of publication: 5747 - 5758
• a: 10.7131 ± 0.001 Å
• b: 11.1795 ± 0.001 Å
• c: 14.3633 ± 0.0007 Å
• α: 96.882 ± 0.005°
• β: 97.911 ± 0.005°
• γ: 107.181 ± 0.007°
• Cell volume: 1604.3 ± 0.2 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: 0.0597
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No