Information card for entry 4347833

Structure parameters

• Formula: C14 H33 Cl5 N3 Ta
• Calculated formula: C14 H33 Cl5 N3 Ta
• SMILES: [Ta](Cl)(Cl)(Cl)(Cl)(Cl)=NC(=C)[N+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: Formation of a Cationic Vinylimido Group upon C-H Activation of Nitriles by Trialkylamines in the Presence of TaCl5.
• Authors of publication: Rahman, Md Mamdudur; Smith, Mark D.; Peryshkov, Dmitry V.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5101 - 5103
• a: 16.1004 ± 0.0012 Å
• b: 10.5361 ± 0.0008 Å
• c: 13.4658 ± 0.001 Å
• α: 90°
• β: 102.834 ± 0.002°
• γ: 90°
• Cell volume: 2227.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No