Information card for entry 7029388

Structure parameters

• Formula: C21 H36 B Cl N7 Ta
• Calculated formula: C21 H36 B Cl N7 Ta
• SMILES: [Ta]12(Cl)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(=NC(C)(C)C)CC
• 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: 11.2722 ± 0.0012 Å
• b: 14.845 ± 0.003 Å
• c: 15.7278 ± 0.0014 Å
• α: 96.485 ± 0.009°
• β: 94.684 ± 0.008°
• γ: 94.906 ± 0.012°
• Cell volume: 2594.3 ± 0.6 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: 0.1416
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No