Information card for entry 4072053

Structure parameters

• Chemical name: Ta(C5H5)(N-2,6-C6H3Me2)(SiCl2Me)(H)(PMe3)
• Formula: C17 H27 Cl2 N P Si Ta
• Calculated formula: C17 H26 Cl2 N P Si Ta
• SMILES: [Ta]1234([P](C)(C)C)([Si](Cl)(Cl)C)(=Nc5c(cccc5C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Silyl Hydrides of Tantalum Supported by Cyclopentadienyl-imido Ligand Sets: Syntheses, X-ray, NMR, and DFT Studies
• Authors of publication: Ignatov, Stanislav K.; Rees, Nicholas H.; Merkoulov, Alexei A.; Dubberley, Stuart R.; Razuvaev, Alexei G.; Mountford, Philip; Nikonov, Georgii I.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 5968
• a: 11.3952 ± 0.0003 Å
• b: 14.8865 ± 0.0004 Å
• c: 13.2074 ± 0.0005 Å
• α: 90°
• β: 106.379 ± 0.001°
• γ: 90°
• Cell volume: 2149.51 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No